MMsINC Database Search


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MMsINC code: MMs01333119

Type: Neutral
Formula: C₁₃H₁₄O₃

SMILES:

O(C(=O)C1CCC1)CC(=O)c1ccccc1

InChI:

InChI=1/C13H14O3/c14-12(10-5-2-1-3-6-10)9-16-13(15)11-7-4-8-11/h1-3,5-6,11H,4,7-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1692 kcal/mol

Physical Properties
Molecular Weight: 218.252 g/mol	logS: -2.92204	SlogP: 2.2126	Reactive groups: 0

Topological Properties
Globularity: 0.0268845	Sterimol/B1: 3.00436	Sterimol/B2: 3.11051	Sterimol/B3: 3.48015
Sterimol/B4: 4.25864	Sterimol/L: 15.4212

Surface and Volume Properties
Accessible surface: 463.188	Positive charged surface: 148.155	Negative charged surface: 142.622	Volume: 217.25
Hydrophobic surface: 390.464	Hydrophilic surface: 72.724

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