MMsINC Database Search


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MMsINC code: MMs02306177

Type: Neutral
Formula: C₁₃H₁₆O₃

SMILES:

O(C(=O)CCc1ccc(cc1)C(=O)C)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.8548 kcal/mol

Physical Properties
Molecular Weight: 220.268 g/mol	logS: -2.34948	SlogP: 2.38487	Reactive groups: 1

Topological Properties
Globularity: 0.048557	Sterimol/B1: 2.33099	Sterimol/B2: 2.70894	Sterimol/B3: 4.46533
Sterimol/B4: 4.47426	Sterimol/L: 16.8039

Surface and Volume Properties
Accessible surface: 474.57	Positive charged surface: 300.13	Negative charged surface: 174.44	Volume: 225.875
Hydrophobic surface: 368.518	Hydrophilic surface: 106.052

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.