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IBS-ZINC04661960

 MMsINC code: MMs01887966
Type: Neutral
Formula: C18H30N2O8
SMILES:   O1CCN(CCOCCN(CC1)C(=O)CCC(OC)=O)C(=O)CCC(OC)=O
InChI:   InChI=1/C18H30N2O8/c1-25-17(23)5-3-15(21)19-7-11-27-13-9-20(10-14-28-12-8-19)16(22)4-6-18(24)26-2/h3-14H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.444 g/mol  logS: -0.50184  SlogP: -0.4032  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.193873  Sterimol/B1: 2.49758  Sterimol/B2: 4.27481  Sterimol/B3: 5.68176
  Sterimol/B4: 9.29963  Sterimol/L: 16.6001 
 
 Surface and Volume Properties
  Accessible surface: 672.722  Positive charged surface: 553.762  Negative charged surface: 118.959  Volume: 377.25
  Hydrophobic surface: 527.833  Hydrophilic surface: 144.889
 
 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.