Molecular

Purpose: Development of a novel semi-empirical descriptor (MRχ) for molecular modelling. Method: The index is based on a molar refractivity partition using Randictype graph-theoretical invariant. Results: This hybrid index describes not only the London dispersive forces in a ligand fragment related to the molar refractivity but also structural features of the molecule It is also applicable in Quantitative Structure-Activity Relationship (QSAR) and Quantitative Structure-Property Relationship (QSPR) studies. Conclusions: The method is convenient and can discriminate between isomers.