compound 3a [PMID: 15615534]

Ligand id: 8819

Name: compound 3a [PMID: 15615534]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 3
Rotatable bonds 6
Topological polar surface area 89.76
Molecular weight 483.28
XLogP 7.88
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Download 2D Structure
Canonical SMILES Download
Isomeric SMILES Download
InChI standard identifier Download
InChI standard key Download

Molecular structure representations generated using Open Babel