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


NCID-ZINC05706353

 MMsINC code: MMs02487016
Type: Neutral
Formula: C23H26O9
SMILES:   O1C(CO)C(Cc2cc(OC)c(OC)c(OC)c2)C(C(O)c2cc3OCOc3cc2)C1=O
InChI:   InChI=1/C23H26O9/c1-27-17-7-12(8-18(28-2)22(17)29-3)6-14-19(10-24)32-23(26)20(14)21(25)13-4-5-15-16(9-13)31-11-30-15/h4-5,7-9,14,19-21,24-25H,6,10-11H2,1-3H3/t14-,19+,20-,21+/m0/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)=144.527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.452 g/mol  logS: -3.27879  SlogP: 1.96277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15528  Sterimol/B1: 2.27819  Sterimol/B2: 2.99814  Sterimol/B3: 7.15877
  Sterimol/B4: 10.575  Sterimol/L: 16.6442 
 
 Surface and Volume Properties
  Accessible surface: 677.448  Positive charged surface: 509.225  Negative charged surface: 168.223  Volume: 399.5
  Hydrophobic surface: 480.186  Hydrophilic surface: 197.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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:  
   

Ions/Tautomers related molecules: no related molecules available.