compound 3 [PMID: 12470711]   Click here for help

GtoPdb Ligand ID: 6364

Compound class: Synthetic organic
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 8
Topological polar surface area 68.39
Molecular weight 295.18
XLogP 3.72
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES CCCOC(=O)c1[nH]c(c(c1C)C(=O)OCC(C)(C)C)C
Isomeric SMILES CCCOC(=O)c1[nH]c(c(c1C)C(=O)OCC(C)(C)C)C
InChI InChI=1S/C16H25NO4/c1-7-8-20-15(19)13-10(2)12(11(3)17-13)14(18)21-9-16(4,5)6/h17H,7-9H2,1-6H3
InChI Key JFOGEVBSXYRAFN-UHFFFAOYSA-N
Download 2D Structure Click here for help
Canonical SMILES Download
Isomeric SMILES Download
InChI standard identifier Download
InChI standard key Download

Molecular structure representations generated using Open Babel