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


NCID-ZINC05941919

 MMsINC code: MMs02512692
Type: Neutral
Formula: C22H22O9
SMILES:   O1c2c(cc3OCOc3c2)C(C2C1(OC)COC2=O)c1cc(OC)c(OC)c(OC)c1
InChI:   InChI=1/C22H22O9/c1-24-16-5-11(6-17(25-2)20(16)26-3)18-12-7-14-15(30-10-29-14)8-13(12)31-22(27-4)9-28-21(23)19(18)22/h5-8,18-19H,9-10H2,1-4H3/t18-,19+,22-/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)=148.805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.409 g/mol  logS: -3.87992  SlogP: 2.4811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218144  Sterimol/B1: 2.46848  Sterimol/B2: 4.02277  Sterimol/B3: 6.5659
  Sterimol/B4: 8.3844  Sterimol/L: 14.2986 
 
 Surface and Volume Properties
  Accessible surface: 630.45  Positive charged surface: 518.302  Negative charged surface: 112.148  Volume: 376.25
  Hydrophobic surface: 509.297  Hydrophilic surface: 121.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.