compound 3 [PMID: 8410973]

Ligand id: 8634

Name: compound 3 [PMID: 8410973]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 14
Hydrogen bond donors 4
Rotatable bonds 22
Topological polar surface area 183.86
Molecular weight 754.35
XLogP 4.56
No. Lipinski's rules broken 2

Molecular properties generated using the CDK

References
1. Rao CM, Scarborough PE, Kay J, Batley B, Rapundalo S, Klutchko S, Taylor MD, Lunney EA, Humblet CC, Dunn BM. (1993)
Specificity in the binding of inhibitors to the active site of human/primate aspartic proteinases: analysis of P2-P1-P1'-P2' variation.
J. Med. Chem.36 (18): 2614-20. [PMID:8410973]