MMsINC Database Search


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MMsINC code: MMs00010751

Type: Neutral
Formula: C₉H₁₂O

SMILES:

Oc1ccccc1C(C)C

InChI:

InChI=1/C9H12O/c1-7(2)8-5-3-4-6-9(8)10/h3-7,10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.1539 kcal/mol

Physical Properties
Molecular Weight: 136.194 g/mol	logS: -2.21384	SlogP: 2.5156	Reactive groups: 0

Topological Properties
Globularity: 0.20612	Sterimol/B1: 2.42157	Sterimol/B2: 3.67616	Sterimol/B3: 4.51731
Sterimol/B4: 4.79644	Sterimol/L: 9.92932

Surface and Volume Properties
Accessible surface: 335.433	Positive charged surface: 211.261	Negative charged surface: 124.172	Volume: 151.875
Hydrophobic surface: 253.188	Hydrophilic surface: 82.245

Pharmacophoric Properties
Hydrogen bond donors: 1	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.