A system and method for classifying conformers of a molecule are provided. The methods for classifying conformers of a molecule include selecting a target molecule, generating a list of conformers of the target molecule, completing a quantum mechanics (QM) simulation for each conformer, extracting an electronic energy for each conformer from the corresponding QM simulation, calculating average electron density (AED) values corresponding to a most electronegative group of the target molecule, generating a plot of the electronic energies vs. the calculated AED values, and classifying conformers based on this plot. Similar methods can also be used to predict shapes of electrostatic potential (ESP) maps for conformers of a molecule. These ESP maps can, in turn, be used to identify conformers of the molecule having desired chemical or pharmaceutical properties.