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


PUBCHEM-ZINC05762314

 MMsINC code: MMs03375674
Type: Neutral
Formula: C20H30O6
SMILES:   O1CC23C(C(O)C1(O)C14C2CCC(C(=C)C1O)C4O)C(CCC3O)(C)C
InChI:   InChI=1/C20H30O6/c1-9-10-4-5-11-18-8-26-20(25,19(11,14(9)22)15(10)23)16(24)13(18)17(2,3)7-6-12(18)21/h10-16,21-25H,1,4-8H2,2-3H3/t10-,11+,12-,13+,14+,15-,16-,18+,19-,20+/m0/s1

Download   format file 
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)=176.382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.454 g/mol  logS: -2.19012  SlogP: 0.1674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.31178  Sterimol/B1: 3.46891  Sterimol/B2: 4.08612  Sterimol/B3: 4.74322
  Sterimol/B4: 6.04078  Sterimol/L: 12.5607 
 
 Surface and Volume Properties
  Accessible surface: 509.506  Positive charged surface: 383.364  Negative charged surface: 126.143  Volume: 336.125
  Hydrophobic surface: 288.31  Hydrophilic surface: 221.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 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.