Properties calculated by ChemicaElectrica Gateway Program from structure in the Drawing window.
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
Balaban et.al. indices based on the molecular path counts
Chemically Intuitive Molecular Index (Burden)
Want more details? Go HERE.
Return to ChemicaElectrica Page