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


NCID-ZINC05063448

 MMsINC code: MMs02435141
Type: Neutral
Formula: C22H28O6
SMILES:   O1C(COCc2ccccc2)C(OCc2ccccc2)C(OC)C(O)C1OC
InChI:   InChI=1/C22H28O6/c1-24-21-19(23)22(25-2)28-18(15-26-13-16-9-5-3-6-10-16)20(21)27-14-17-11-7-4-8-12-17/h3-12,18-23H,13-15H2,1-2H3/t18-,19-,20+,21+,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)=118.854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.46 g/mol  logS: -3.66657  SlogP: 3.0686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177199  Sterimol/B1: 2.08485  Sterimol/B2: 2.24043  Sterimol/B3: 7.40003
  Sterimol/B4: 11.0672  Sterimol/L: 16.9508 
 
 Surface and Volume Properties
  Accessible surface: 705.412  Positive charged surface: 508.152  Negative charged surface: 197.259  Volume: 386.625
  Hydrophobic surface: 639.302  Hydrophilic surface: 66.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.