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Mass, size
- Molecular weight
- Van der Waals volume (calculated with geometry)
- Molar volume (van Krevelen type method)
- Surface area (calculated with geometry)
- Lenth, width, depth (current, maximum and minimum calculated by geometry)
- Density
(proprietary method for small molecules)
- Mass
Percent
Partition
coefficients, hydrophobicity, solubility etc.
- Log
water octanol partition coefficient (4 methods, Fragment addition
generally following the methods of Hansch and Leo, atom based generally
following Ghose and Crippen, charge and atom based, and Q Log P after N.
Bodor and P. Buchwald, J. Phys. Chem. B, 1997, 101: 3404-3412)
- HLB
(hydrophilic lipophilic balance, proprietary method)
- Hydrophilic
surface area (proprietary method)
- Percent
hydrophilic surface area (proprietary method)
- Polar
surface area (J. Med. Chem. 43: 3714-3717)
- Hydration
number
- Water
solubility (after Klopman et.al. J. Chem. Inf. Comput. Sci. 32:474 and S.
Yalkowsky, J. Pharm Sci., 70:971)
- Olive
oil gas partition coefficient (after Klopman et.al. J. Med. Chem. 43:
3714-3717)
Properties
used in QSAR
- Sterimol
properties (L1, B1, B2, B3, B4, B5 and 3 more)
- Hammett
Sigma (sigma para, meta, sigma induction (SIND), sigma star)(proprietary
method)
- MR
(molar refractivity after Ghose and Crippen)
Dipole
moment and other charge related properties
- Dipole
moment (Modified methods based on Del Re method: G. Del Re, J. Chem. Soc.
4031 (1958); D. Poland and H.A. Scheraga, Biochemistry 6: 3791 (1967);
Coefficients modified in MAP 4.0 to take into account pi contributions ;
PEOE method: J. Gasteiger and M. Marsili, Tetrahedron 36:3219 (1980);
MPEOE (DQP) method: K.T. No, J.A. Grant and H.A. Scheraga, J. Phys. Chem.
94:4732 (1990) and K.T. No, J.A. Grant, M.S. Jhou and H.A. Scheraga, J.
Phys. Chem. 94: 4740 (1990); J.M. Park, K.T. No, M.S. Jhou and H.A.
Scheraga, J. Comp. Chem. 14:1482 (1993). Semi-empirical Quantum Mechanics
methods in CNDO and MOPAC are alternative methods used by MMP to calculate
dipole moment.
- Partial
charge (many methods - see Dipole moment)
- HOMO/LUMO
(via CNDO or MOPAC)
- Hydrogen
bond acceptor and donor from charge calculations
Connectivity
indices
- Randic,
Hall, Kier type connectivity indices 0-4
- Randic,
Hall, Kier type valence indices 0-4
- Kier
type Kappa shape index 2
- Wiener
index
- Chemically
Intuitive Molecular Index (F. Burden, Quant. Struct.-Act.Relat. 16:309-314
(1997))
Thermodynamics
- Critical
temperature, pressure and volume (after Joback and Reid)
- Normal
boiling and freezing point (after Joback and Reid)
- Enthalpy
of formation, ideal gas at 298 K (after Joback and Reid)
- Gibbs
energy of formation, ideal gas, unit fugacity at 298 K
- Enthalpy
of vaporization at the boiling point (after Joback and Reid)
- Enthalpy
of vaporization at the boiling point (after Joback and Reid)
- Enthalpy
of fusion (after Joback and Reid)
- Liquid
viscosity (after Joback and Reid)
- Heat
capacity, ideal gas (after Joback and Reid)
- Effective
number of torsional bonds (tau) (after S. Yalkowsky et.al.)
- Hydrogen
Bond Number (after S. Yalkowsky et.al.)
- Entropy
of boiling (after S. Yalkowsky et.al.)
- Effective
number of torsional bonds (tau) (after S. Yalkowsky et.al.)
- Heat
capacity change on boiling (after S. Yalkowsky et.al.)
- Vapor
pressure (after S. Yalkowsky et.al.)
- Vapor
pressure (after The Handbook of Chemical Property Estimation Methods)
- Boiling
point (after The Handbook of Chemical Property Estimation Methods)
- Parachor
(after The Handbook of Chemical Property Estimation Methods)
More properties
are available through the MOPAC program included., such as heat of
formation, ionization potential and many more.
Polymer and
Surfactant properties
- Solubility
parameter
- 3-D
solubility parameters (dispersion, polarity and hydrogen bonding)
- Water
content of polymers at different relative humidities
- Melt
transition temperature
- Glass
transition temperature
- Chain
length (van Krevelen Z)
- Surface
tension of liquids
- Surface
tension in water
- Molecular
weight, molar volume, van der Waals volume, surface area (listed above)
- HLB,
hydrophilic surface area, % hydrophilic surface area (listed above)
Text
- Molecular
formula
- SMILES
notation
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