关键词: 拓扑指数, 定量结构-活性/性质相关性, 酚类化合物

Abstract:

In this paper, the molecular connectivity indices and the electronic charge parameters of forty-eight phenol compounds nave been calculated. and applied for studying the relationship between partition coefficients and structure of phenol compounds. The results demonstrate that the properties of compounds can be described better with selective parameters, and the results obtained by neural network are superior to that by multiplle regression.

Key words: Topological indices, Quantitative structure-activity/property relationship, Phenols