Comparative study of lipophilicity versus topological molecular descriptors in biological correlations.

This paper analyzes the relative efficacies of lipophilicity vis-à-vis topological indices in the correlation of the biological properties of four groups of bioactive molecules: alcohols, barbiturates, triazinones , and ketobemidones . Wiener number (W), information-theoretic topological parameters (IC, SIC, CIC, IWD , and IWD ), and molecular connectivity indices (1 chi, 1 chi V) were used as the molecular descriptors. Results show that theoretical indices are comparable or superior to log P in biological correlations.