logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC04654748

 MMsINC code: MMs03147332
Type: Tautomer
Formula: C22H18O8
SMILES:   Oc1c2c(cc(CC(OC)=O)c1C(=O)\C=C(\O)/CC)C(=O)c1c(C2=O)c(O)ccc1
InChI:   InChI=1/C22H18O8/c1-3-11(23)9-15(25)17-10(8-16(26)30-2)7-13-19(21(17)28)22(29)18-12(20(13)27)5-4-6-14(18)24/h4-7,9,23-24,28H,3,8H2,1-2H3/b11-9+

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=166.497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.378 g/mol  logS: -4.29824  SlogP: 2.62327  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0580342  Sterimol/B1: 2.5578  Sterimol/B2: 3.03937  Sterimol/B3: 3.84858
  Sterimol/B4: 8.74731  Sterimol/L: 17.2915 
 
 Surface and Volume Properties
  Accessible surface: 641.672  Positive charged surface: 410.532  Negative charged surface: 231.14  Volume: 359
  Hydrophobic surface: 411.187  Hydrophilic surface: 230.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs03147330
PUBCHEM-ZINC04654748