The average molecular electrostatic field as a QSAR descriptor

Abstract

We use the average molecular electrostatic field, calculated either from atomic monopoles at the points on the van der Waals surface or from bond increments, and various components of the molecular surface as descriptors in QSAR equations for predicting the hydrophobicities (log P) of small molecules. A regression equation of similar form to that used for other hydrophobic indices was derived. It is advocated that F is a useful descriptor accounting for the hydration ability of molecules.