ML 10302   

GtoPdb Ligand ID: 235

Synonyms: ML-10302
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 64.79
Molecular weight 312.12
XLogP 2.4
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES COc1cc(N)c(cc1C(=O)OCCN1CCCCC1)Cl
Isomeric SMILES COc1cc(N)c(cc1C(=O)OCCN1CCCCC1)Cl
InChI InChI=1S/C15H21ClN2O3/c1-20-14-10-13(17)12(16)9-11(14)15(19)21-8-7-18-5-3-2-4-6-18/h9-10H,2-8,17H2,1H3
InChI Key RVFIAQAAZUEPPE-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
2-piperidin-1-ylethyl 4-amino-5-chloro-2-methoxybenzoate
Synonyms
ML-10302
Database Links
BindingDB Ligand 29526
CAS Registry No. 148868-55-7 (source: Scifinder)
ChEMBL Ligand CHEMBL286136
GtoPdb PubChem SID 135650619
PubChem CID 5311299
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