MMsINC Database Search


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MMsINC code: MMs02852500

Type: Neutral
Formula: C₉H₈O₂

SMILES:

O1CC(=O)c2c1cc(cc2)C

InChI:

InChI=1/C9H8O2/c1-6-2-3-7-8(10)5-11-9(7)4-6/h2-4H,5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.6538 kcal/mol

Physical Properties
Molecular Weight: 148.161 g/mol	logS: -2.36293	SlogP: 1.57012	Reactive groups: 0

Topological Properties
Globularity: 0.0287973	Sterimol/B1: 2.37981	Sterimol/B2: 2.51226	Sterimol/B3: 3.14511
Sterimol/B4: 4.57978	Sterimol/L: 10.1847

Surface and Volume Properties
Accessible surface: 327.244	Positive charged surface: 197.137	Negative charged surface: 130.108	Volume: 144
Hydrophobic surface: 265.111	Hydrophilic surface: 62.133

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.