MMsINC Database Search


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MMsINC code: MMs00015577

Type: Neutral
Formula: C₁₃H₈O₂

SMILES:

O1c2c(cccc2)C(=O)c2c1cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0805 kcal/mol

Physical Properties
Molecular Weight: 196.205 g/mol	logS: -4.00664	SlogP: 3.0233	Reactive groups: 0

Topological Properties
Globularity: 0.00458646	Sterimol/B1: 2.09823	Sterimol/B2: 2.43526	Sterimol/B3: 3.83808
Sterimol/B4: 4.58989	Sterimol/L: 12.1352

Surface and Volume Properties
Accessible surface: 382.773	Positive charged surface: 200.183	Negative charged surface: 182.589	Volume: 186.75
Hydrophobic surface: 345.769	Hydrophilic surface: 37.004

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.