MMsINC Database Search


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MMsINC code: MMs00010958

Type: Neutral
Formula: C₁₃H₁₈O₂

SMILES:

O(C(=O)C(C)C)CCCc1ccccc1

InChI:

InChI=1/C13H18O2/c1-11(2)13(14)15-10-6-9-12-7-4-3-5-8-12/h3-5,7-8,11H,6,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.6589 kcal/mol

Physical Properties
Molecular Weight: 206.285 g/mol	logS: -2.44075	SlogP: 2.81837	Reactive groups: 0

Topological Properties
Globularity: 0.0581551	Sterimol/B1: 2.91141	Sterimol/B2: 3.37384	Sterimol/B3: 3.4308
Sterimol/B4: 4.16954	Sterimol/L: 15.7914

Surface and Volume Properties
Accessible surface: 473.013	Positive charged surface: 312.841	Negative charged surface: 160.171	Volume: 225
Hydrophobic surface: 401.846	Hydrophilic surface: 71.167

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.