MMsINC Database Search


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MMsINC code: MMs02864004

Type: Neutral
Formula: C₁₂H₁₆O₂

SMILES:

O(C(=O)c1ccc(cc1)C)C(CC)C

InChI:

InChI=1/C12H16O2/c1-4-10(3)14-12(13)11-7-5-9(2)6-8-11/h5-8,10H,4H2,1-3H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.557 kcal/mol

Physical Properties
Molecular Weight: 192.258 g/mol	logS: -3.09672	SlogP: 2.95032	Reactive groups: 0

Topological Properties
Globularity: 0.0843269	Sterimol/B1: 2.36253	Sterimol/B2: 2.43541	Sterimol/B3: 4.60039
Sterimol/B4: 5.56323	Sterimol/L: 13.4049

Surface and Volume Properties
Accessible surface: 436.501	Positive charged surface: 275.62	Negative charged surface: 160.881	Volume: 209.375
Hydrophobic surface: 365.707	Hydrophilic surface: 70.794

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.