MMsINC Database Search


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MMsINC code: MMs00006095

Type: Neutral
Formula: C₁₃H₁₆O₃

SMILES:

O(C(=O)C(Cc1ccccc1)C(=O)C)CC

InChI:

InChI=1/C13H16O3/c1-3-16-13(15)12(10(2)14)9-11-7-5-4-6-8-11/h4-8,12H,3,9H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.1771 kcal/mol

Physical Properties
Molecular Weight: 220.268 g/mol	logS: -2.25048	SlogP: 1.99737	Reactive groups: 0

Topological Properties
Globularity: 0.0949063	Sterimol/B1: 2.78089	Sterimol/B2: 3.86687	Sterimol/B3: 4.03912
Sterimol/B4: 4.36884	Sterimol/L: 14.7721

Surface and Volume Properties
Accessible surface: 458.597	Positive charged surface: 285.899	Negative charged surface: 172.698	Volume: 225.75
Hydrophobic surface: 373.886	Hydrophilic surface: 84.711

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.