WIENER INDEXES AND PARTITION-COEFFICIENTS OF UNSATURATED-HYDROCARBONS

被引：32

作者：

LUKOVITS, I

机构：

[1] Central Research Institute for Chemistry, Hungarian Academy of Sciences, Budapest, H-1525

来源：

QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS | 1990年 / 9卷 / 03期

关键词：

drug design; regression analysis; structure‐property relationships; Topological indices;

D O I：

10.1002/qsar.19900090307

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

The Wiener index W was defined originally for saturated hydrocarbons. In this work the definition of W was extended for unsaturated hydrocarbons: W = Ws + Wd + Wt + Wa, where s, d, t, and a refer to the contributions of single, double, triple and aromatic bonds, respectively. Good correlation (r = 0.95) could be demonstrated between the logarithms of n‐octanol‐water partition coefficients of the molecules and the components Ws, Wd, Wt and Wa. Copyright © 1990 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim

引用

页码：227 / 231

页数：5

共 34 条

[1]

Barysz M., 1983, CHEM APPL TOPOLOGY G, V28, P222

[2]

BASAK SC, 1986, ACTA PHARM JUGOSL, V36, P81

[3]

BASKIN II, 1989, DOKL AKAD NAUK SSSR+, V307, P613

[4]

BONCHEV D, 1979, CROAT CHEM ACTA, V52, P361