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PUBCHEM-ZINC05847824

 MMsINC code: MMs03414819
Type: Neutral
Formula: C17H38N2O4
SMILES:   O(CC(COCCN(CC)CC)(CO)CO)CCN(CC)CC
InChI:   InChI=1/C17H38N2O4/c1-5-18(6-2)9-11-22-15-17(13-20,14-21)16-23-12-10-19(7-3)8-4/h20-21H,5-16H2,1-4H3

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Potential Energy
Epot(MMFF94)=83.4819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.501 g/mol  logS: -0.52625  SlogP: 0.6742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0999655  Sterimol/B1: 1.969  Sterimol/B2: 3.19632  Sterimol/B3: 6.19039
  Sterimol/B4: 6.19327  Sterimol/L: 17.4436 
 
 Surface and Volume Properties
  Accessible surface: 638.948  Positive charged surface: 537.135  Negative charged surface: 101.812  Volume: 364.125
  Hydrophobic surface: 479.781  Hydrophilic surface: 159.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules


MMs03414820
PUBCHEM-ZINC05847824