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


PUBCHEM-ZINC02572657

 MMsINC code: MMs02903161
Type: Neutral
Formula: C22H22O8
SMILES:   O1CC2C(C(c3c(cc4OCOc4c3)C2O)c2cc(OC)c(OC)c(OC)c2)C1=O
InChI:   InChI=1/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,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)=142.11 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.41 g/mol  logS: -3.47829  SlogP: 2.5047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.325447  Sterimol/B1: 2.42382  Sterimol/B2: 3.21104  Sterimol/B3: 7.58634
  Sterimol/B4: 7.90577  Sterimol/L: 14.5235 
 
 Surface and Volume Properties
  Accessible surface: 610.175  Positive charged surface: 489.359  Negative charged surface: 120.816  Volume: 365.25
  Hydrophobic surface: 449.586  Hydrophilic surface: 160.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.