Ligand id: 6647

Name: entacapone

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 127.7
Molecular weight 305.1
XLogP 2.31
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

1. Lotta T, Vidgren J, Tilgmann C, Ulmanen I, MelĂ©n K, Julkunen I, Taskinen J. (1995)
Kinetics of human soluble and membrane-bound catechol O-methyltransferase: a revised mechanism and description of the thermolabile variant of the enzyme.
Biochemistry, 34 (13): 4202-10. [PMID:7703232]