Molecular connectivity. 6. Examination of the parabolic relationship between molecular connectivity and biological activity

Abstract

The topologically derived, nonempirical molecular connectivity index, .chi., for several classes of compounds is parabolically related to the biological activities of these compounds. Similar nonlinear relationships were previously shown between the octanol-water partition coefficients, expressed as log P, of the compounds and their biological activities. These and previous studies indicate that many physicochemical properties presently used in structure-activity studies may be intermediaries between the nonempirical molecular structure encoded in .chi. and measured biological activities.