simeprevir

Ligand id: 7367

Name: simeprevir

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 10
Hydrogen bond donors 2
Rotatable bonds 9
Topological polar surface area 193.51
Molecular weight 749.29
XLogP 3.67
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

References
1. Raboisson P, de Kock H, Rosenquist A, Nilsson M, Salvador-Oden L, Lin TI, Roue N, Ivanov V, Wähling H, Wickström K et al.. (2008)
Structure-activity relationship study on a novel series of cyclopentane-containing macrocyclic inhibitors of the hepatitis C virus NS3/4A protease leading to the discovery of TMC435350.
Bioorg. Med. Chem. Lett.18 (17): 4853-8. [PMID:18678486]