compound 12c [PMID: 16516466]

Ligand id: 8663

Name: compound 12c [PMID: 16516466]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 4
Rotatable bonds 9
Topological polar surface area 112.58
Molecular weight 448.21
XLogP 3.85
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

1. Gilmore JL, King BW, Harris C, Maduskuie T, Mercer SE, Liu RQ, Covington MB, Qian M, Ribadeneria MD, Vaddi K et al.. (2006)
Synthesis and structure-activity relationship of a novel, achiral series of TNF-alpha converting enzyme inhibitors.
Bioorg. Med. Chem. Lett., 16 (10): 2699-704. [PMID:16516466]