Properties calculated by ChemicaElectrica Gateway Program from structure in the Drawing window.

Molecular weight

Percent composition by atom type

Van der Waal's molecular volume.

Van der Waal's surface area

Hydrophlic surface area

Percent hydrophilic surface area

Rule of Five for oral availability and CNS penetration

Log Kow (octanol-water) by Moriguchi's method

Number of hydrogen bond acceptors and donors

Polar surface area

Van Krevelen and Hoy method for the 3-d solubility parameters for polymers

Van Krevelen method for melt and glass transition temperatures for polymers

Heat of formation using MOPAC

Partial charges using MOPAC

Dipole Moment using MOPAC

HOMO/LUMO values using MOPAC

Ionization Potential using MOPAC

All thermodynamic properties calculated by MOPAC version 7.

Connectivity and valence indices

E-State Indices.

Balaban indices based on the molecular path counts

Chemically Intuitive Molecular Index (Burden)

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