MMsINC Database Search


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MMsINC code: MMs00005841

Type: Neutral
Formula: C₉H₆O₂

SMILES:

o1c2c(cc1C=O)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.5225 kcal/mol

Physical Properties
Molecular Weight: 146.145 g/mol	logS: -2.98924	SlogP: 2.2453	Reactive groups: 1

Topological Properties
Globularity: 1.3476e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09909	Sterimol/B3: 3.2269
Sterimol/B4: 4.68611	Sterimol/L: 10.6561

Surface and Volume Properties
Accessible surface: 326.815	Positive charged surface: 175.547	Negative charged surface: 145.703	Volume: 138.125
Hydrophobic surface: 245.507	Hydrophilic surface: 81.308

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.