MMsINC Database Search


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MMsINC code: MMs00045007

Type: Neutral
Formula: C₉H₆O₂

SMILES:

o1c2c(cc(cc2)C=O)cc1

InChI:

InChI=1/C9H6O2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-6H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.4637 kcal/mol

Physical Properties
Molecular Weight: 146.145 g/mol	logS: -2.83632	SlogP: 2.2453	Reactive groups: 1

Topological Properties
Globularity: 1.62727e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09897	Sterimol/B3: 3.11248
Sterimol/B4: 4.78409	Sterimol/L: 11.207

Surface and Volume Properties
Accessible surface: 317.429	Positive charged surface: 160.992	Negative charged surface: 150.349	Volume: 139.875
Hydrophobic surface: 243.351	Hydrophilic surface: 74.078

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.