(2S,3S)-2,3-BIS(BENZO[D][1,3]DIOXOL-5-YLMETHYL)SUCCINIC ACID

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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 FFYBYVPVYLMLAR-KBPBESRZSA-N
Smiles OC(=O)[C@@H](Cc1ccc2OCOc2c1)[C@H](Cc3ccc4OCOc4c3)C(=O)O
InChI
InChI=1S/C20H18O8/c21-19(22)13(5-11-1-3-15-17(7-11)27-9-25-15)14(20(23)24)6-12-2-4-16-18(8-12)28-10-26-16/h1-4,7-8,13-14H,5-6,9-10H2,(H,21,22)(H,23,24)/t13-,14-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H18O8
Molecular Weight 386.35
AlogP 3.08
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 111.52
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 28.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Pseudomonas aeruginosa
- 9 - - -

Cross References

Resources Reference
ChEMBL CHEMBL1231277
PubChem 5496628
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