2-[(2R,3R)-3-Hydroxy-5-oxooxolan-2-yl]naphthalene-1,4-dione
Inhibitor information
- CovInDB Inhibitor
- CI000436
- Name
- 2-[(2R,3R)-3-Hydroxy-5-oxooxolan-2-yl]naphthalene-1,4-dione
- Molecular Formula
- C14H10O5
- Molecular Weight
- 258.23 g/mol
- Structure
-
- IUPAC Name
- 2-[(2R,3R)-3-hydroxy-5-oxo-tetrahydrofuran-2-yl]naphthalene-1,4-dione
- InChI
- InChI=1S/C14H10O5/c15-10-5-9(14-11(16)6-12(17)19-14)13(18)8-4-2-1-3-7(8)10/h1-5,11,14,16H,6H2/t11-,14-/m1/s1
- InChI Key
- LVEBUCVBJRBSIE-BXUZGUMPSA-N
- Canonical SMILES
- O=C1C[C@@H](O)[C@@H](C2=CC(=O)c3ccccc3C2=O)O1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
258.23 g/mol
Computed by RDKit
- logP
-
1.07
Computed by ALOGPS
- logS
-
-2.22
Computed by ALOGPS
- Heavy Atom Count
-
19
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
5
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
1
Computed by RDKit
- Topological Polar Surface Area
-
80.67 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.