MMsINC Database Search


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MMsINC code: MMs00009237

Type: Neutral
Formula: C₉H₁₂O

SMILES:

OCc1cc(C)c(cc1)C

InChI:

InChI=1/C9H12O/c1-7-3-4-9(6-10)5-8(7)2/h3-5,10H,6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.1623 kcal/mol

Physical Properties
Molecular Weight: 136.194 g/mol	logS: -2.10374	SlogP: 2.06214	Reactive groups: 0

Topological Properties
Globularity: 0.0557043	Sterimol/B1: 2.60009	Sterimol/B2: 2.71793	Sterimol/B3: 3.28274
Sterimol/B4: 5.0676	Sterimol/L: 10.4529

Surface and Volume Properties
Accessible surface: 344.696	Positive charged surface: 220.651	Negative charged surface: 124.046	Volume: 152.25
Hydrophobic surface: 281.109	Hydrophilic surface: 63.587

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.