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PUBCHEM-ZINC06293211

 MMsINC code: MMs03660705
Type: Ionized
Formula: C6H15N2O+
SMILES:   OC1CC([NH3+])C(N)CC1
InChI:   InChI=1/C6H14N2O/c7-5-2-1-4(9)3-6(5)8/h4-6,9H,1-3,7-8H2/p+1/t4-,5+,6-/m1/s1

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Potential Energy
Epot(MMFF94)=11.6068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.199 g/mol  logS: 0.49952  SlogP: -1.531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.308021  Sterimol/B1: 2.97183  Sterimol/B2: 3.25671  Sterimol/B3: 3.36703
  Sterimol/B4: 4.56361  Sterimol/L: 8.68514 
 
 Surface and Volume Properties
  Accessible surface: 314.135  Positive charged surface: 268.461  Negative charged surface: 45.6745  Volume: 137.875
  Hydrophobic surface: 160.043  Hydrophilic surface: 154.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs03660704
PUBCHEM-ZINC06293211