MMsINC Database Search


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MMsINC code: MMs00007375

Type: Neutral
Formula: C₉H₁₂O₂

SMILES:

Oc1c(C)c(C)c(O)cc1C

InChI:

InChI=1/C9H12O2/c1-5-4-8(10)6(2)7(3)9(5)11/h4,10-11H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1515 kcal/mol

Physical Properties
Molecular Weight: 152.193 g/mol	logS: -1.14239	SlogP: 2.02306	Reactive groups: 0

Topological Properties
Globularity: 0.0547338	Sterimol/B1: 2.49795	Sterimol/B2: 2.6009	Sterimol/B3: 4.37836
Sterimol/B4: 4.56862	Sterimol/L: 9.71259

Surface and Volume Properties
Accessible surface: 344.513	Positive charged surface: 224.222	Negative charged surface: 120.292	Volume: 158
Hydrophobic surface: 264.413	Hydrophilic surface: 80.1

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.