MMsINC Database Search


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MMsINC code: MMs00048803

Type: Neutral
Formula: C₉H₈O₂

SMILES:

Oc1cc2c(cc1)C(=O)CC2

InChI:

InChI=1/C9H8O2/c10-7-2-3-8-6(5-7)1-4-9(8)11/h2-3,5,10H,1,4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.6308 kcal/mol

Physical Properties
Molecular Weight: 148.161 g/mol	logS: -1.39363	SlogP: 1.52107	Reactive groups: 0

Topological Properties
Globularity: 0.0416816	Sterimol/B1: 2.31404	Sterimol/B2: 2.5473	Sterimol/B3: 3.143
Sterimol/B4: 4.74128	Sterimol/L: 9.90672

Surface and Volume Properties
Accessible surface: 326.207	Positive charged surface: 194.231	Negative charged surface: 131.976	Volume: 142
Hydrophobic surface: 226.363	Hydrophilic surface: 99.844

Pharmacophoric Properties
Hydrogen bond donors: 1	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.