MMsINC Database Search


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MMsINC code: MMs03175681

Type: Neutral
Formula: C₁₂H₁₆O₂

SMILES:

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

InChI:

InChI=1/C12H16O2/c1-4-12(3,14-10(2)13)11-8-6-5-7-9-11/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)=54.3283 kcal/mol

Physical Properties
Molecular Weight: 192.258 g/mol	logS: -2.63016	SlogP: 3.1864	Reactive groups: 0

Topological Properties
Globularity: 0.227494	Sterimol/B1: 2.00171	Sterimol/B2: 2.51053	Sterimol/B3: 5.48875
Sterimol/B4: 6.17126	Sterimol/L: 11.8804

Surface and Volume Properties
Accessible surface: 405.317	Positive charged surface: 248.485	Negative charged surface: 156.832	Volume: 203.875
Hydrophobic surface: 346.491	Hydrophilic surface: 58.826

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.