6-Oxo-6-phenyl-4-hexenoic acid methyl ester

Inhibitor information

CovInDB Inhibitor
CI001434
Name
6-Oxo-6-phenyl-4-hexenoic acid methyl ester
Molecular Formula
C13H14O3
Molecular Weight
218.25 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
methyl(E)-6-oxo-6-phenyl-hex-4-enoate
InChI
InChI=1S/C13H14O3/c1-16-13(15)10-6-5-9-12(14)11-7-3-2-4-8-11/h2-5,7-9H,6,10H2,1H3/b9-5+
InChI Key
ZXTODIWSDYLZCE-WEVVVXLNSA-N
Canonical SMILES
COC(=O)CC/C=C/C(=O)c1ccccc1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

218.25 g/mol

Computed by RDKit

logP

2.24

Computed by ALOGPS

logS

-3.47

Computed by ALOGPS

Heavy Atom Count

16

Computed by RDKit

Ring Count

1

Computed by RDKit

Hydrogen Bond Acceptor Count

3

Computed by RDKit

Hydrogen Bond Donor Count

0

Computed by RDKit

Rotatable Bond Count

5

Computed by RDKit

Topological Polar Surface Area

43.37 Å2

Computed by RDKit



3D Structure

  Show Warhead


targets

Name ID Warhead Reaction Mechanism Target Site Activity Type Relation Value Unit Experiment Method Assay Reference


Similar compounds in Virtual Screening library

  Download

ZC170152

Similarity Score: 0.56

ZC69339

Similarity Score: 0.54



Similar Natural compounds

No similar natural compounds found for this inhibitor.