eglumegad   Click here for help

GtoPdb Ligand ID: 1393

Synonyms: LY354740
PDB Ligand
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 2
Topological polar surface area 100.62
Molecular weight 185.07
XLogP -3.39
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC(=O)C1C2C1C(CC2)(N)C(=O)O
Isomeric SMILES OC(=O)[C@H]1[C@H]2[C@@H]1[C@](CC2)(N)C(=O)O
InChI InChI=1S/C8H11NO4/c9-8(7(12)13)2-1-3-4(5(3)8)6(10)11/h3-5H,1-2,9H2,(H,10,11)(H,12,13)/t3-,4-,5-,8-/m0/s1
InChI Key VTAARTQTOOYTES-RGDLXGNYSA-N