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PUBCHEM-ZINC02504851

 MMsINC code: MMs02890145
Type: Ionized
Formula: C7H17N2O2+
SMILES:   O=C([O-])CC([NH3+])CCCC[NH3+]
InChI:   InChI=1/C7H16N2O2/c8-4-2-1-3-6(9)5-7(10)11/h6H,1-5,8-9H2,(H,10,11)/p+1/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=-31.1904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.225 g/mol  logS: 0.332  SlogP: -2.8509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595599  Sterimol/B1: 2.6852  Sterimol/B2: 3.06363  Sterimol/B3: 3.13538
  Sterimol/B4: 3.68126  Sterimol/L: 13.6216 
 
 Surface and Volume Properties
  Accessible surface: 383.541  Positive charged surface: 307.663  Negative charged surface: 75.878  Volume: 168.25
  Hydrophobic surface: 168.618  Hydrophilic surface: 214.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 2
  Chiral centers: 1
 
 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:


MMs02890144
PUBCHEM-ZINC02504851