In order to clarify the relation between the pharmacological activity and molecular struc-ture, some quantitative calculations are carried out on the basis of 6-311 ＋ G 料 for the benzocaine drug molecules and isomers by density functional theory and conceptual density functional method in quantum chemistry. The results show that the three isomers have a planar structure, the amino and benzene rings are the important molecular active sites. The positions of the amino and the ester groups in the molecule exist special steric hindrance, and the ...
