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PUBCHEM-ZINC06878981

 MMsINC code: MMs03886093
Type: Neutral
Formula: C22H38N2O10
SMILES:   O1CCN(CCOCCOCCN(CCOCC1)C(=O)CCC(OC)=O)C(=O)CCC(OC)=O
InChI:   InChI=1/C22H38N2O10/c1-29-21(27)5-3-19(25)23-7-11-31-15-17-33-13-9-24(20(26)4-6-22(28)30-2)10-14-34-18-16-32-12-8-23/h3-18H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.55 g/mol  logS: -0.78712  SlogP: -0.37  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0802823  Sterimol/B1: 3.11035  Sterimol/B2: 4.59767  Sterimol/B3: 6.04494
  Sterimol/B4: 7.14488  Sterimol/L: 23.3338 
 
 Surface and Volume Properties
  Accessible surface: 816.731  Positive charged surface: 695.972  Negative charged surface: 120.759  Volume: 464.625
  Hydrophobic surface: 670.175  Hydrophilic surface: 146.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.