MMsINC Database Search


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MMsINC code: MMs00011672

Type: Neutral
Formula: C₉H₁₂O

SMILES:

O(C)c1ccc(cc1C)C

InChI:

InChI=1/C9H12O/c1-7-4-5-9(10-3)8(2)6-7/h4-6H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3632 kcal/mol

Physical Properties
Molecular Weight: 136.194 g/mol	logS: -2.06965	SlogP: 2.31204	Reactive groups: 0

Topological Properties
Globularity: 0.0406084	Sterimol/B1: 2.51224	Sterimol/B2: 2.51289	Sterimol/B3: 3.36889
Sterimol/B4: 5.2351	Sterimol/L: 10.9014

Surface and Volume Properties
Accessible surface: 344.709	Positive charged surface: 241.801	Negative charged surface: 102.909	Volume: 153.875
Hydrophobic surface: 341.347	Hydrophilic surface: 3.362

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.