1,4-Naphthalenedione, 5-(phenylmethoxy)-
Inhibitor information
- CovInDB Inhibitor
- CI000188
- Name
- 1,4-Naphthalenedione, 5-(phenylmethoxy)-
- Molecular Formula
- C17H12O3
- Molecular Weight
- 264.27 g/mol
- Structure
-
- IUPAC Name
- 5-benzyloxynaphthalene-1,4-dione
- InChI
- InChI=1S/C17H12O3/c18-14-9-10-15(19)17-13(14)7-4-8-16(17)20-11-12-5-2-1-3-6-12/h1-10H,11H2
- InChI Key
- ZUMQZEANHGSXGO-UHFFFAOYSA-N
- Canonical SMILES
- O=C1C=CC(=O)c2c(OCc3ccccc3)cccc21
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
264.27 g/mol
Computed by RDKit
- logP
-
3.07
Computed by ALOGPS
- logS
-
-4.66
Computed by ALOGPS
- Heavy Atom Count
-
20
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
3
Computed by RDKit
- Hydrogen Bond Donor Count
-
0
Computed by RDKit
- Rotatable Bond Count
-
3
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
No similar compounds in the virtual screening library found for this inhibitor.
Similar Natural compounds
No similar natural compounds found for this inhibitor.