Description of hydrophobicity parameters of a mixed set from their three-dimensional structures.

The logarithm of capacity factors (log k') previously measured from the reversed-phase high-performance liquid chromatography (RP-HPLC) and the octanol-water partition coefficients (log P) of a mixed set of substituted benzene, furan, benzofuran, pyrrole, 1-Me-pyrrole, indole, and N-methyl indole derivatives are correlated with the descriptors obtained from their three-dimensional structures using the comparative molecular field analysis (CoMFA) approach. The results provide an example where log k' and log P values are calculated directly from the three-dimensional structures for a mixed set of compounds.