MMsINC Database Search


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MMsINC code: MMs01327486

Type: Neutral
Formula: C₁₃H₁₆O₄

SMILES:

O(C(=O)COCC)CC(=O)c1ccc(cc1)C

InChI:

InChI=1/C13H16O4/c1-3-16-9-13(15)17-8-12(14)11-6-4-10(2)5-7-11/h4-7H,3,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4752 kcal/mol

Physical Properties
Molecular Weight: 236.267 g/mol	logS: -3.04173	SlogP: 1.75742	Reactive groups: 1

Topological Properties
Globularity: 0.0104797	Sterimol/B1: 2.37508	Sterimol/B2: 2.51142	Sterimol/B3: 2.82969
Sterimol/B4: 4.98244	Sterimol/L: 18.2819

Surface and Volume Properties
Accessible surface: 508.106	Positive charged surface: 325.911	Negative charged surface: 182.195	Volume: 233.875
Hydrophobic surface: 392.158	Hydrophilic surface: 115.948

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.