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


PUBCHEM-ZINC04134382

 MMsINC code: MMs03093552
Type: Neutral
Formula: C28H52O6
SMILES:   O1C2CC(CCC2OCCOCCOC2C(OCCOCC1)CC(CC2)C(C)(C)C)C(C)(C)C
InChI:   InChI=1/C28H52O6/c1-27(2,3)21-7-9-23-25(19-21)33-17-13-30-14-18-34-26-20-22(28(4,5)6)8-10-24(26)32-16-12-29-11-15-31-23/h21-26H,7-20H2,1-6H3/t21-,22-,23-,24+,25-,26-/m1/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)=201.437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.718 g/mol  logS: -6.62882  SlogP: 5.2664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385152  Sterimol/B1: 2.12652  Sterimol/B2: 5.18208  Sterimol/B3: 5.31621
  Sterimol/B4: 5.57236  Sterimol/L: 22.4865 
 
 Surface and Volume Properties
  Accessible surface: 790.935  Positive charged surface: 646.694  Negative charged surface: 144.24  Volume: 509.125
  Hydrophobic surface: 668.65  Hydrophilic surface: 122.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.