Abstract: This paper used molecular structure descriptors for structural characterization of pyran derivatives and for prediction of anti human immunodeficiency virus（HIV）activity，with stepwise regression（SMR）method，the quantitative model for relationship of molecular structure descriptors and activity was built up and achieved good results. The correlation coefficient of R of the model was 0. 985 7 ；followed with leave one out（LOO） cross examination ，the correlation coefficient R was 0. 954 6，these indicated that the quantitative relationship model had good stability and predictability.

Key words: molecular structure descriptors, pyranones, anti AIDS drugs, quantitative structureactivity relationship