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PUBCHEM-ZINC06293235

 MMsINC code: MMs03660735
Type: Ionized
Formula: C6H16N2O+2
SMILES:   OC1CC([NH3+])C([NH3+])CC1
InChI:   InChI=1/C6H14N2O/c7-5-2-1-4(9)3-6(5)8/h4-6,9H,1-3,7-8H2/p+2/t4-,5-,6-/m1/s1

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Potential Energy
Epot(MMFF94)=52.6502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.207 g/mol  logS: 0.52391  SlogP: -2.2478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184737  Sterimol/B1: 2.71162  Sterimol/B2: 2.94951  Sterimol/B3: 3.24675
  Sterimol/B4: 5.15824  Sterimol/L: 9.23698 
 
 Surface and Volume Properties
  Accessible surface: 323.572  Positive charged surface: 284.845  Negative charged surface: 38.727  Volume: 143.75
  Hydrophobic surface: 151.615  Hydrophilic surface: 171.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 3
 
 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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Parent related molecule:


MMs03660734
PUBCHEM-ZINC06293235