amoxicillin

Home
Ligands
amoxicillin

GtoPdb Ligand ID: 10895

amoxicillin is an approved drug (FDA (1974))

Compound class: Synthetic organic

Comment: Amoxicillin is a widely used penicillin class antibacterial.

2D Structure

Physico-chemical Properties

Hydrogen bond acceptors	7
Hydrogen bond donors	4
Rotatable bonds	5
Topological polar surface area	158.26
Molecular weight	365.1
XLogP	-2.14
No. Lipinski's rules broken	0

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

SMILES / InChI / InChIKey

Canonical SMILES	CC1(C)[C@H](C(=O)O)N2C(=O)[C@H]([C@H]2S1)NC(=O)[C@@H](C3=CC=C(C=C3)O)N
Isomeric SMILES	O=C([C@@H](C1=CC=C(C=C1)O)N)N[C@@H]2C(=O)N3[C@@H]2SC([C@@H]3C(=O)O)(C)C
InChI	InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1
InChI Key	LSQZJLSUYDQPKJ-NJBDSQKTSA-N

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)