MMsINC Database Search


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MMsINC code: MMs00014243

Type: Neutral
Formula: C₉H₈O

SMILES:

o1cc(c2c1cccc2)C

InChI:

InChI=1/C9H8O/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.6469 kcal/mol

Physical Properties
Molecular Weight: 132.162 g/mol	logS: -2.99068	SlogP: 2.74122	Reactive groups: 0

Topological Properties
Globularity: 0.0180076	Sterimol/B1: 2.10339	Sterimol/B2: 2.5122	Sterimol/B3: 2.96848
Sterimol/B4: 4.60024	Sterimol/L: 10.2449

Surface and Volume Properties
Accessible surface: 317.201	Positive charged surface: 166.257	Negative charged surface: 145.139	Volume: 138.25
Hydrophobic surface: 304.69	Hydrophilic surface: 12.511

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.