MMsINC Database Search


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MMsINC code: MMs02678151

Type: Neutral
Formula: C₁₃H₁₈O₂

SMILES:

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

InChI:

InChI=1/C13H18O2/c1-10(11-8-6-5-7-9-11)12(14)15-13(2,3)4/h5-10H,1-4H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9884 kcal/mol

Physical Properties
Molecular Weight: 206.285 g/mol	logS: -3.01148	SlogP: 3.1318	Reactive groups: 0

Topological Properties
Globularity: 0.161073	Sterimol/B1: 2.1425	Sterimol/B2: 2.96534	Sterimol/B3: 4.30073
Sterimol/B4: 5.81128	Sterimol/L: 13.1669

Surface and Volume Properties
Accessible surface: 446.743	Positive charged surface: 287.217	Negative charged surface: 159.526	Volume: 223.25
Hydrophobic surface: 363.193	Hydrophilic surface: 83.55

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.