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PUBCHEM-ZINC06293214

MMsINC code: MMs03660710

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)=45.5958 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: 0.24495  Sterimol/B1: 2.57672  Sterimol/B2: 3.20771  Sterimol/B3: 3.82488
  Sterimol/B4: 4.6561  Sterimol/L: 8.34173 
 
 Surface and Volume Properties
  Accessible surface: 321.055  Positive charged surface: 289.685  Negative charged surface: 31.3699  Volume: 142.125
  Hydrophobic surface: 158.025  Hydrophilic surface: 163.03
 
 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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MMs03660709
PUBCHEM-ZINC06293214