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IBS-ZINC04327287

 MMsINC code: MMs01884826
Type: Neutral
Formula: C20H34N2O8
SMILES:   O1CCN(CCOCCN(CC1)C(=O)CCC(OCC)=O)C(=O)CCC(OCC)=O
InChI:   InChI=1/C20H34N2O8/c1-3-29-19(25)7-5-17(23)21-9-13-27-15-11-22(12-16-28-14-10-21)18(24)6-8-20(26)30-4-2/h3-16H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.498 g/mol  logS: -1.15626  SlogP: 0.377  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.147226  Sterimol/B1: 2.06409  Sterimol/B2: 4.75352  Sterimol/B3: 5.20215
  Sterimol/B4: 10.7224  Sterimol/L: 16.8244 
 
 Surface and Volume Properties
  Accessible surface: 738.767  Positive charged surface: 579.564  Negative charged surface: 159.203  Volume: 413.375
  Hydrophobic surface: 556.183  Hydrophilic surface: 182.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.