LigandBoxID:D05008

NAME:Metoclopramide hydrochloride;Metoclopramide hydrochloride monohydrate;Clopra;Reglan
SMILES: CCN(CCNC(c1cc(c(cc1OC)N)[Cl])=O)CC

2D 3D


SDF file MOL2 file

Suppliers' compound IDs

KEGG_DRUG
D05008

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C14H23N3O2Cl 300.810 1 4
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
2 0 -4.0660 -10.9400
LOGS AGGREGATOR_PROBABILITY CARCINOGENICITY_FN CARCINOGENICITY_FN_AD
0.148391998E+01 0.148851395E-03 + 0.3047

Links to the same SMILES compounds

LIGANDBOX 00097037 C07868 D00726 D02213
CHEMBL CHEMBL1256771 CHEMBL86
ZINC ZINC01530716
PUBCHEM 12598248 156411 192710 21118062 21118208
21159690 21761 22182104 23659 23663740 4168
43833342 441347 44149172 44152701 45114070 49849774
49849775 49849776 49849777 49852421 4993182 53262296
656838 657384 9825027 9869752 9872624 9895393
9914938

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