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


PUBCHEM-ZINC04530738

 MMsINC code: MMs03129592
Type: Neutral
Formula: C20H22O6
SMILES:   O1C2C(OC(OC2)c2ccccc2)C(O)C(O)C1OCc1ccccc1
InChI:   InChI=1/C20H22O6/c21-16-17(22)20(23-11-13-7-3-1-4-8-13)25-15-12-24-19(26-18(15)16)14-9-5-2-6-10-14/h1-10,15-22H,11-12H2/t15-,16-,17+,18-,19-,20-/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)=102.05 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.39 g/mol  logS: -3.35096  SlogP: 2.126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0390421  Sterimol/B1: 3.33636  Sterimol/B2: 3.48738  Sterimol/B3: 3.65595
  Sterimol/B4: 5.77811  Sterimol/L: 20.1421 
 
 Surface and Volume Properties
  Accessible surface: 634.122  Positive charged surface: 408.945  Negative charged surface: 225.177  Volume: 335
  Hydrophobic surface: 529.411  Hydrophilic surface: 104.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.