MMsINC Database Search


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MMsINC code: MMs00009389

Type: Neutral
Formula: C₉H₁₂O

SMILES:

Oc1ccc(cc1)C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.3701 kcal/mol

Physical Properties
Molecular Weight: 136.194 g/mol	logS: -2.52729	SlogP: 2.5156	Reactive groups: 0

Topological Properties
Globularity: 0.167056	Sterimol/B1: 2.37517	Sterimol/B2: 3.61658	Sterimol/B3: 3.93865
Sterimol/B4: 4.86776	Sterimol/L: 10.5675

Surface and Volume Properties
Accessible surface: 341.003	Positive charged surface: 218.355	Negative charged surface: 122.648	Volume: 149.625
Hydrophobic surface: 249.73	Hydrophilic surface: 91.273

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.