MMsINC Database Search


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MMsINC code: MMs00005779

Type: Neutral
Formula: C₁₃H₈O₂

SMILES:

Oc1c2c(-c3c(cccc3)C2=O)ccc1

InChI:

InChI=1/C13H8O2/c14-11-7-3-6-9-8-4-1-2-5-10(8)13(15)12(9)11/h1-7,14H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1979 kcal/mol

Physical Properties
Molecular Weight: 196.205 g/mol	logS: -3.87662	SlogP: 2.6036	Reactive groups: 0

Topological Properties
Globularity: 0.00374856	Sterimol/B1: 2.097	Sterimol/B2: 2.26224	Sterimol/B3: 3.19463
Sterimol/B4: 5.6167	Sterimol/L: 11.9864

Surface and Volume Properties
Accessible surface: 382.578	Positive charged surface: 195.987	Negative charged surface: 175.066	Volume: 186.25
Hydrophobic surface: 294.985	Hydrophilic surface: 87.593

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.