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


PUBCHEM-ZINC00899928

 MMsINC code: MMs02742063
Type: Neutral
Formula: C22H24O8
SMILES:   O1CC2C(OC(=O)C)(COC2c2cc(OC)c(O)cc2)C1c1cc(OC)c(O)cc1
InChI:   InChI=1/C22H24O8/c1-12(23)30-22-11-29-20(13-4-6-16(24)18(8-13)26-2)15(22)10-28-21(22)14-5-7-17(25)19(9-14)27-3/h4-9,15,20-21,24-25H,10-11H2,1-3H3/t15-,20-,21+,22-/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)=143.867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.426 g/mol  logS: -3.57802  SlogP: 3.0669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0881226  Sterimol/B1: 2.07177  Sterimol/B2: 3.46483  Sterimol/B3: 4.59696
  Sterimol/B4: 9.71605  Sterimol/L: 17.0682 
 
 Surface and Volume Properties
  Accessible surface: 658.046  Positive charged surface: 473.276  Negative charged surface: 184.769  Volume: 378.5
  Hydrophobic surface: 500.011  Hydrophilic surface: 158.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.