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IBS-ZINC04661845

 MMsINC code: MMs01887962
Type: Neutral
Formula: C18H34N2O6
SMILES:   O1CCN(CCOCCN(CC1)C(OCCCC)=O)C(OCCCC)=O
InChI:   InChI=1/C18H34N2O6/c1-3-5-11-25-17(21)19-7-13-23-15-9-20(10-16-24-14-8-19)18(22)26-12-6-4-2/h3-16H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.0889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.478 g/mol  logS: -2.39986  SlogP: 2.5106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193887  Sterimol/B1: 2.12286  Sterimol/B2: 4.10936  Sterimol/B3: 4.13448
  Sterimol/B4: 11.8563  Sterimol/L: 14.9941 
 
 Surface and Volume Properties
  Accessible surface: 683.873  Positive charged surface: 569.581  Negative charged surface: 114.292  Volume: 382.5
  Hydrophobic surface: 573.235  Hydrophilic surface: 110.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.