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MMsINC code: MMs01347764

Type: Neutral
Formula: C₁₂H₁₆O₄

SMILES:

O(CCCC(O)=O)c1ccccc1OCC

InChI:

InChI=1/C12H16O4/c1-2-15-10-6-3-4-7-11(10)16-9-5-8-12(13)14/h3-4,6-7H,2,5,8-9H2,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.369 kcal/mol

Physical Properties
Molecular Weight: 224.256 g/mol	logS: -1.89238	SlogP: 2.3289	Reactive groups: 0

Topological Properties
Globularity: 0.0204877	Sterimol/B1: 1.969	Sterimol/B2: 2.37822	Sterimol/B3: 2.37841
Sterimol/B4: 8.61128	Sterimol/L: 14.5187

Surface and Volume Properties
Accessible surface: 478.629	Positive charged surface: 324.526	Negative charged surface: 154.103	Volume: 220.125
Hydrophobic surface: 345.834	Hydrophilic surface: 132.795

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs01347765
ENAMINE-ZINC03280818