Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key QIZOOAIDPINZAA-UHFFFAOYSA-N
Smiles O=C(Nc1ccccc1)Oc2ccc(cc2)C3CC(=O)c4ccccc4O3
InChI
InChI=1S/C22H17NO4/c24-19-14-21(27-20-9-5-4-8-18(19)20)15-10-12-17(13-11-15)26-22(25)23-16-6-2-1-3-7-16/h1-13,21H,14H2,(H,23,25)

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H17NO4
Molecular Weight 359.37
AlogP 4.44
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 64.63
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 27.0
Assay Description Organism Bioactivity Reference
Inhibition of AchE in Rattus norvegicus (rat) cortex homogenates by Ellman's method Rattus norvegicus 36.7 nM

Cross References

Resources Reference
ChEMBL CHEMBL2299223