MMsINC Database Search


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MMsINC code: MMs02320125

Type: Neutral
Formula: C₁₃H₁₈O₂

SMILES:

O(C(=O)CCC)c1ccccc1C(C)C

InChI:

InChI=1/C13H18O2/c1-4-7-13(14)15-12-9-6-5-8-11(12)10(2)3/h5-6,8-10H,4,7H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0176 kcal/mol

Physical Properties
Molecular Weight: 206.285 g/mol	logS: -3.6463	SlogP: 3.5155	Reactive groups: 0

Topological Properties
Globularity: 0.103441	Sterimol/B1: 3.1965	Sterimol/B2: 3.71083	Sterimol/B3: 4.51943
Sterimol/B4: 5.32777	Sterimol/L: 13.1047

Surface and Volume Properties
Accessible surface: 450.16	Positive charged surface: 296.537	Negative charged surface: 153.623	Volume: 225.25
Hydrophobic surface: 365.51	Hydrophilic surface: 84.65

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.