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PUBCHEM-ZINC01997953

MMsINC code: MMs02840516

Type: Neutral
Formula: C₁₁H₈O₂

SMILES:

OC(=O)c1c2-c(cc1)ccccc2

InChI:

InChI=1/C11H8O2/c12-11(13)10-7-6-8-4-2-1-3-5-9(8)10/h1-7H,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.878 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 172.183 g/mol	logS: -3.23216	SlogP: 2.4896	Reactive groups: 0

Topological Properties
Globularity: 2.28483e-07	Sterimol/B1: 2.09715	Sterimol/B2: 2.09881	Sterimol/B3: 3.2943
Sterimol/B4: 5.8668	Sterimol/L: 11.001

Surface and Volume Properties
Accessible surface: 355.522	Positive charged surface: 182.139	Negative charged surface: 162.707	Volume: 167.5
Hydrophobic surface: 264.357	Hydrophilic surface: 91.165

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02840517
PUBCHEM-ZINC01997953