Structural information from molecular connectivity 4 chi PC index.
The molecular connectivity 4 chi PC index was examined for its ability to describe uniquely molecules containing substituted benzene rings. The subgraphs comprising this index were shown to encode information about the number, placement, and type of ring substituents. Several examples illustrate the ability of the index to describe structure-influencing properties.
D001234:Aspergillus niger / Q000187:drug effects; D001592:Benzyl Alcohols / Q000494:pharmacology; D001711:Biotransformation; D055598:Chemical Phenomena; D002621:Chemistry; D002627:Chemistry, Physical; D003577:Cytochrome P-450 Enzyme System; D009169:Mycobacterium tuberculosis / Q000187:drug effects; D010636:Phenols / Q000494:pharmacology; D012995:Solubility; D013329:Structure-Activity Relationship
D001592:Benzyl Alcohols; D010636:Phenols; D003577:Cytochrome P-450 Enzyme System