MMsINC Database Search


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MMsINC code: MMs00009436

Type: Neutral
Formula: C₉H₁₂O

SMILES:

Oc1cc(ccc1)C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.3693 kcal/mol

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

Topological Properties
Globularity: 0.178561	Sterimol/B1: 2.31193	Sterimol/B2: 3.38155	Sterimol/B3: 4.38816
Sterimol/B4: 4.91151	Sterimol/L: 9.84791

Surface and Volume Properties
Accessible surface: 342.722	Positive charged surface: 219.309	Negative charged surface: 123.414	Volume: 151.5
Hydrophobic surface: 251.395	Hydrophilic surface: 91.327

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.