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


NCID-ZINC06017955

 MMsINC code: MMs02517299
Type: Neutral
Formula: C21H22O11
SMILES:   O1C(C)C(O)C(O)C(O)C1OC1C(Oc2c(C1=O)c(O)ccc2O)c1cc(O)c(O)cc1
InChI:   InChI=1/C21H22O11/c1-7-14(26)16(28)17(29)21(30-7)32-20-15(27)13-10(23)4-5-11(24)19(13)31-18(20)8-2-3-9(22)12(25)6-8/h2-7,14,16-18,20-26,28-29H,1H3/t7-,14-,16-,17-,18-,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)=173.816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.396 g/mol  logS: -2.24355  SlogP: 0.1336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.248475  Sterimol/B1: 2.396  Sterimol/B2: 4.91629  Sterimol/B3: 5.94229
  Sterimol/B4: 8.86492  Sterimol/L: 13.3687 
 
 Surface and Volume Properties
  Accessible surface: 657.728  Positive charged surface: 439.163  Negative charged surface: 218.566  Volume: 374.75
  Hydrophobic surface: 307.672  Hydrophilic surface: 350.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 11  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.