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


PUBCHEM-ZINC06293898

 MMsINC code: MMs03661477
Type: Neutral
Formula: C22H32O6
SMILES:   O1C(CC2C3(C(CCC12COC(=O)C)C(CCC3)(C)C)C)C1=CC(OC1O)=O
InChI:   InChI=1/C22H32O6/c1-13(23)26-12-22-9-6-16-20(2,3)7-5-8-21(16,4)17(22)11-15(28-22)14-10-18(24)27-19(14)25/h10,15-17,19,25H,5-9,11-12H2,1-4H3/t15-,16+,17+,19+,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)=118.255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.492 g/mol  logS: -6.10013  SlogP: 3.1214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179664  Sterimol/B1: 2.07204  Sterimol/B2: 4.12814  Sterimol/B3: 4.89742
  Sterimol/B4: 9.55113  Sterimol/L: 14.8083 
 
 Surface and Volume Properties
  Accessible surface: 603.307  Positive charged surface: 390.114  Negative charged surface: 213.193  Volume: 375.125
  Hydrophobic surface: 387.504  Hydrophilic surface: 215.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.