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


PUBCHEM-ZINC05222940

 MMsINC code: MMs03225132
Type: Ionized
Formula: C21H17O11-
SMILES:   O1C(C(=O)[O-])C(O)C(O)C(O)C1Oc1cc(O)c2c(OC(=CC2=O)c2ccccc2)c
1O
InChI:   InChI=1/C21H18O11/c22-9-6-11(8-4-2-1-3-5-8)30-18-13(9)10(23)7-12(14(18)24)31-21-17(27)15(25)16(26)19(32-21)20(28)29/h1-7,15-17,19,21,23-27H,(H,28,29)/p-1/t15-,16+,17+,19-,21+/m1/s1

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)=121.829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.356 g/mol  logS: -3.69585  SlogP: -1.3497  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0726652  Sterimol/B1: 2.99781  Sterimol/B2: 3.74314  Sterimol/B3: 4.54024
  Sterimol/B4: 7.1927  Sterimol/L: 17.8977 
 
 Surface and Volume Properties
  Accessible surface: 650.969  Positive charged surface: 355.564  Negative charged surface: 295.405  Volume: 363.375
  Hydrophobic surface: 340.547  Hydrophilic surface: 310.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  Acid groups: 2  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs03225131
PUBCHEM-ZINC05222940