MMsINC Database Search


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MMsINC code: MMs00021472

Type: Neutral
Formula: C₈H₆O₂

SMILES:

O1CC(=O)c2c1cccc2

InChI:

InChI=1/C8H6O2/c9-7-5-10-8-4-2-1-3-6(7)8/h1-4H,5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.061 kcal/mol

Physical Properties
Molecular Weight: 134.134 g/mol	logS: -1.88901	SlogP: 1.2617	Reactive groups: 0

Topological Properties
Globularity: 0.0239051	Sterimol/B1: 2.37746	Sterimol/B2: 2.38065	Sterimol/B3: 3.14499
Sterimol/B4: 4.74369	Sterimol/L: 9.21341

Surface and Volume Properties
Accessible surface: 301.043	Positive charged surface: 173.403	Negative charged surface: 127.64	Volume: 128.625
Hydrophobic surface: 237.846	Hydrophilic surface: 63.197

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.