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


NCID-ZINC05664472

 MMsINC code: MMs02485168
Type: Neutral
Formula: C26H30O11
SMILES:   O1c2c(cc3OCOc3c2)C(C(C(OCC)=O)C1(O)CC(OCC)=O)c1cc(OC)c(OC)c(
OC)c1
InChI:   InChI=1/C26H30O11/c1-6-33-21(27)12-26(29)23(25(28)34-7-2)22(14-8-19(30-3)24(32-5)20(9-14)31-4)15-10-17-18(36-13-35-17)11-16(15)37-26/h8-11,22-23,29H,6-7,12-13H2,1-5H3/t22-,23-,26-/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)=121.11 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 518.515 g/mol  logS: -4.33041  SlogP: 2.7865  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.161135  Sterimol/B1: 5.51922  Sterimol/B2: 5.56563  Sterimol/B3: 7.54482
  Sterimol/B4: 7.74958  Sterimol/L: 19.1356 
 
 Surface and Volume Properties
  Accessible surface: 806.412  Positive charged surface: 641.155  Negative charged surface: 165.256  Volume: 466.625
  Hydrophobic surface: 616.859  Hydrophilic surface: 189.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.