MMsINC Database Search


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MMsINC code: MMs00003516

Type: Neutral
Formula: C₉H₈O₂

SMILES:

O1CCC(=O)c2c1cccc2

InChI:

InChI=1/C9H8O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-4H,5-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.0231 kcal/mol

Physical Properties
Molecular Weight: 148.161 g/mol	logS: -1.77093	SlogP: 1.6518	Reactive groups: 0

Topological Properties
Globularity: 0.0489236	Sterimol/B1: 2.8498	Sterimol/B2: 2.94173	Sterimol/B3: 3.50256
Sterimol/B4: 4.68862	Sterimol/L: 9.79314

Surface and Volume Properties
Accessible surface: 321.262	Positive charged surface: 195.071	Negative charged surface: 126.191	Volume: 143.5
Hydrophobic surface: 271.353	Hydrophilic surface: 49.909

Pharmacophoric Properties
Hydrogen bond donors: 0	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.