MMsINC Database Search


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MMsINC code: MMs02318180

Type: Neutral
Formula: C₁₃H₁₆O₃

SMILES:

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

InChI:

InChI=1/C13H16O3/c1-3-16-13(15)10(2)9-12(14)11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.986 kcal/mol

Physical Properties
Molecular Weight: 220.268 g/mol	logS: -2.39078	SlogP: 2.4586	Reactive groups: 0

Topological Properties
Globularity: 0.0290706	Sterimol/B1: 2.46461	Sterimol/B2: 3.59965	Sterimol/B3: 3.97365
Sterimol/B4: 3.9753	Sterimol/L: 16.0672

Surface and Volume Properties
Accessible surface: 468.274	Positive charged surface: 298.406	Negative charged surface: 169.868	Volume: 227.125
Hydrophobic surface: 369.371	Hydrophilic surface: 98.903

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.