MMsINC Database Search


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MMsINC code: MMs02862250

Type: Neutral
Formula: C₁₁H₁₆O₂

SMILES:

Oc1cc(C)c(cc1C(C)C)CO

InChI:

InChI=1/C11H16O2/c1-7(2)10-5-9(6-12)8(3)4-11(10)13/h4-5,7,12-13H,6H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8809 kcal/mol

Physical Properties
Molecular Weight: 180.247 g/mol	logS: -2.45878	SlogP: 2.58272	Reactive groups: 0

Topological Properties
Globularity: 0.127056	Sterimol/B1: 3.58541	Sterimol/B2: 3.61793	Sterimol/B3: 3.62533
Sterimol/B4: 5.97493	Sterimol/L: 10.6888

Surface and Volume Properties
Accessible surface: 399.363	Positive charged surface: 276.504	Negative charged surface: 122.859	Volume: 191.875
Hydrophobic surface: 263.675	Hydrophilic surface: 135.688

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.