3-[3-Carbamoyl-5-(hydroxymethyl)phenyl]acrylic acid ethyl ester
Inhibitor information
- CovInDB Inhibitor
- CI000429
- Name
- 3-[3-Carbamoyl-5-(hydroxymethyl)phenyl]acrylic acid ethyl ester
- Molecular Formula
- C13H15NO4
- Molecular Weight
- 249.26 g/mol
- Structure
-
- IUPAC Name
- ethyl(E)-3-[3-carbamoyl-5-(hydroxymethyl)phenyl]prop-2-enoate
- InChI
- InChI=1S/C13H15NO4/c1-2-18-12(16)4-3-9-5-10(8-15)7-11(6-9)13(14)17/h3-7,15H,2,8H2,1H3,(H2,14,17)/b4-3+
- InChI Key
- XVSSHBOUOZZHPA-ONEGZZNKSA-N
- Canonical SMILES
- CCOC(=O)/C=C/c1cc(CO)cc(C(N)=O)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
249.26 g/mol
Computed by RDKit
- logP
-
1.05
Computed by ALOGPS
- logS
-
-3.06
Computed by ALOGPS
- Heavy Atom Count
-
18
Computed by RDKit
- Ring Count
-
1
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
4
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
5
Computed by RDKit
- Topological Polar Surface Area
-
89.62 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 |
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Similar compounds in Virtual Screening library
No similar compounds in the virtual screening library found for this inhibitor.
Similar Natural compounds
No similar natural compounds found for this inhibitor.