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


PUBCHEM-ZINC04177445

 MMsINC code: MMs03096395
Type: Neutral
Formula: C22H32O7
SMILES:   O1C(COC1(C)C)C1OC2OC(OC2C1OCc1ccc(OC(C)C)cc1)(C)C
InChI:   InChI=1/C22H32O7/c1-13(2)25-15-9-7-14(8-10-15)11-23-18-17(16-12-24-21(3,4)27-16)26-20-19(18)28-22(5,6)29-20/h7-10,13,16-20H,11-12H2,1-6H3/t16-,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)=139.649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.491 g/mol  logS: -4.66709  SlogP: 3.6533  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113364  Sterimol/B1: 3.44209  Sterimol/B2: 3.8797  Sterimol/B3: 4.76984
  Sterimol/B4: 7.66521  Sterimol/L: 17.9331 
 
 Surface and Volume Properties
  Accessible surface: 700.838  Positive charged surface: 501.371  Negative charged surface: 199.467  Volume: 400
  Hydrophobic surface: 529.884  Hydrophilic surface: 170.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  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.