MMsINC Database Search


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MMsINC code: MMs02671782

Type: Neutral
Formula: C₁₂H₁₆O₂

SMILES:

O(C(=O)C(CC)(C)c1ccccc1)C

InChI:

InChI=1/C12H16O2/c1-4-12(2,11(13)14-3)10-8-6-5-7-9-10/h5-9H,4H2,1-3H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5139 kcal/mol

Physical Properties
Molecular Weight: 192.258 g/mol	logS: -2.74684	SlogP: 2.5273	Reactive groups: 0

Topological Properties
Globularity: 0.203325	Sterimol/B1: 2.49305	Sterimol/B2: 3.39957	Sterimol/B3: 3.75891
Sterimol/B4: 6.27799	Sterimol/L: 12.1126

Surface and Volume Properties
Accessible surface: 405.542	Positive charged surface: 273.261	Negative charged surface: 132.281	Volume: 204.25
Hydrophobic surface: 348.603	Hydrophilic surface: 56.939

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.