MMsINC Database Search


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MMsINC code: MMs02672526

Type: Neutral
Formula: C₁₃H₁₈O₂

SMILES:

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

InChI:

InChI=1/C13H18O2/c1-4-13(3,12(14)15-5-2)11-9-7-6-8-10-11/h6-10H,4-5H2,1-3H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1214 kcal/mol

Physical Properties
Molecular Weight: 206.285 g/mol	logS: -3.07405	SlogP: 2.9174	Reactive groups: 0

Topological Properties
Globularity: 0.149924	Sterimol/B1: 2.48954	Sterimol/B2: 3.2744	Sterimol/B3: 3.77256
Sterimol/B4: 6.29234	Sterimol/L: 13.2644

Surface and Volume Properties
Accessible surface: 440.647	Positive charged surface: 285.454	Negative charged surface: 155.193	Volume: 221.125
Hydrophobic surface: 360.498	Hydrophilic surface: 80.149

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.