MMsINC Database Search


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MMsINC code: MMs00867387

Type: Neutral
Formula: C₁₂H₁₈O₂

SMILES:

O(C)c1ccccc1C(O)C(C)(C)C

InChI:

InChI=1/C12H18O2/c1-12(2,3)11(13)9-7-5-6-8-10(9)14-4/h5-8,11,13H,1-4H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2471 kcal/mol

Physical Properties
Molecular Weight: 194.274 g/mol	logS: -2.1388	SlogP: 2.8702	Reactive groups: 0

Topological Properties
Globularity: 0.170933	Sterimol/B1: 2.49971	Sterimol/B2: 3.52489	Sterimol/B3: 4.45684
Sterimol/B4: 6.43484	Sterimol/L: 10.491

Surface and Volume Properties
Accessible surface: 400.99	Positive charged surface: 273.342	Negative charged surface: 127.647	Volume: 208.125
Hydrophobic surface: 320.08	Hydrophilic surface: 80.91

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.