Ligand id: 7859

Name: B3C

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 12
Hydrogen bond donors 5
Rotatable bonds 22
Topological polar surface area 189.48
Molecular weight 777.37
XLogP 9.84
No. Lipinski's rules broken 3

Molecular properties generated using the CDK

1. Tully DC, Vidal A, Chatterjee AK, Williams JA, Roberts MJ, Petrassi HM, Spraggon G, Bursulaya B, Pacoma R, Shipway A et al.. (2008)
Discovery of inhibitors of the channel-activating protease prostasin (CAP1/PRSS8) utilizing structure-based design.
Bioorg. Med. Chem. Lett., 18 (22): 5895-9. [PMID:18752942]