compound 29 [PMID: 15686906]

Ligand id: 2995

Name: compound 29 [PMID: 15686906]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 9
Topological polar surface area 82.69
Molecular weight 455.19
XLogP 6.22
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

1. Thilagavathi R, Kumar R, Aparna V, Sobhia ME, Gopalakrishnan B, Chakraborti AK. (2005)
Three-dimensional quantitative structure (3-D QSAR) activity relationship studies on imidazolyl and N-pyrrolyl heptenoates as 3-hydroxy-3-methylglutaryl-CoA reductase (HMGR) inhibitors by comparative molecular similarity indices analysis (CoMSIA).
Bioorg. Med. Chem. Lett., 15 (4): 1027-32. [PMID:15686906]