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


NCID-ZINC04720838

 MMsINC code: MMs02396726
Type: Neutral
Formula: C23H26O9
SMILES:   O1CC2(O)Cc3c(cc(OC)c(OC)c3)C(C2(O)C1=O)c1cc(OC)c(OC)c(OC)c1
InChI:   InChI=1/C23H26O9/c1-27-15-8-13-10-22(25)11-32-21(24)23(22,26)19(14(13)9-16(15)28-2)12-6-17(29-3)20(31-5)18(7-12)30-4/h6-9,19,25-26H,10-11H2,1-5H3/t19-,22-,23+/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)=194.819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.452 g/mol  logS: -3.65007  SlogP: 1.43657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.307978  Sterimol/B1: 2.11887  Sterimol/B2: 5.72785  Sterimol/B3: 6.32813
  Sterimol/B4: 9.11569  Sterimol/L: 15.7818 
 
 Surface and Volume Properties
  Accessible surface: 666.774  Positive charged surface: 545.524  Negative charged surface: 121.251  Volume: 399.625
  Hydrophobic surface: 522.179  Hydrophilic surface: 144.595
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.