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 MTOHAWYRGURNTG-UHFFFAOYSA-N
Smiles Cc1cc2OC(=O)C(=C(O)c2cc1C)C(C3=COc4ccccc4C3=O)C5=C(O)c6cc(C)c(C)cc6OC5=O
InChI
InChI=1S/C32H24O8/c1-14-9-19-23(11-16(14)3)39-31(36)26(29(19)34)25(21-13-38-22-8-6-5-7-18(22)28(21)33)27-30(35)20-10-15(2)17(4)12-24(20)40-32(27)37/h5-13,25,34-35H,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H24O8
Molecular Weight 536.53
AlogP 5.54
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 119.36
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 40.0

Cross References

Resources Reference
ChEMBL CHEMBL2282918
PubChem 76323631