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


NCID-ZINC05811546

 MMsINC code: MMs02500889
Type: Neutral
Formula: C23H28O9
SMILES:   O1C(CO)C(O)C(O)C(O)C1Oc1cc(cc(OC)c1)\C=C\c1cc(OC)c(OC)cc1
InChI:   InChI=1/C23H28O9/c1-28-15-8-14(5-4-13-6-7-17(29-2)18(10-13)30-3)9-16(11-15)31-23-22(27)21(26)20(25)19(12-24)32-23/h4-11,19-27H,12H2,1-3H3/b5-4+/t19-,20+,21+,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)=170.594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.468 g/mol  logS: -3.82263  SlogP: 1.0615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347389  Sterimol/B1: 2.04138  Sterimol/B2: 3.61035  Sterimol/B3: 4.21756
  Sterimol/B4: 8.69639  Sterimol/L: 20.3405 
 
 Surface and Volume Properties
  Accessible surface: 743.746  Positive charged surface: 556.142  Negative charged surface: 187.604  Volume: 412.5
  Hydrophobic surface: 548.726  Hydrophilic surface: 195.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.