MMsINC Database Search


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MMsINC code: MMs00008225

Type: Neutral
Formula: C₉H₈O

SMILES:

O=C1Cc2c(C1)cccc2

InChI:

InChI=1/C9H8O/c10-9-5-7-3-1-2-4-8(7)6-9/h1-4H,5-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.5021 kcal/mol

Physical Properties
Molecular Weight: 132.162 g/mol	logS: -1.93513	SlogP: 1.35424	Reactive groups: 0

Topological Properties
Globularity: 0.0444789	Sterimol/B1: 2.37652	Sterimol/B2: 2.37938	Sterimol/B3: 3.25389
Sterimol/B4: 4.63564	Sterimol/L: 10.1052

Surface and Volume Properties
Accessible surface: 312.557	Positive charged surface: 187.435	Negative charged surface: 125.122	Volume: 135.5
Hydrophobic surface: 262.455	Hydrophilic surface: 50.102

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.