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 SSGPNRSPMFLHEN-VFCFBJKWSA-N
Smiles CCCCN(C)C(=O)COc1ccc(\C=C(\C(=O)c2ccc(OC)cc2)/c3ccc(OC)cc3)cc1
InChI
InChI=1S/C30H33NO5/c1-5-6-19-31(2)29(32)21-36-27-13-7-22(8-14-27)20-28(23-9-15-25(34-3)16-10-23)30(33)24-11-17-26(35-4)18-12-24/h7-18,20H,5-6,19,21H2,1-4H3/b28-20+

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H33NO5
Molecular Weight 487.59
AlogP 5.73
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 12.0
Polar Surface Area 65.07
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 36.0

Cross References

Resources Reference
ChEMBL CHEMBL2261747
PubChem 76323019