1,4-Naphthalenedione, 5-methoxy-
Inhibitor information
- CovInDB Inhibitor
- CI000075
- Name
- 1,4-Naphthalenedione, 5-methoxy-
- Molecular Formula
- C11H8O3
- Molecular Weight
- 188.18 g/mol
- Structure
-
- IUPAC Name
- 5-methoxynaphthalene-1,4-dione
- InChI
- InChI=1S/C11H8O3/c1-14-10-4-2-3-7-8(12)5-6-9(13)11(7)10/h2-6H,1H3
- InChI Key
- DBDLTJRCKGCKSK-UHFFFAOYSA-N
- Canonical SMILES
- COc1cccc2c1C(=O)C=CC2=O
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
188.18 g/mol
Computed by RDKit
- logP
-
1.36
Computed by ALOGPS
- logS
-
-2.52
Computed by ALOGPS
- Heavy Atom Count
-
14
Computed by RDKit
- Ring Count
-
2
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
3
Computed by RDKit
- Hydrogen Bond Donor Count
-
0
Computed by RDKit
- Rotatable Bond Count
-
1
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
Similar Natural compounds
No similar natural compounds found for this inhibitor.