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BACHEM-ZINC02390914

 MMsINC code: MMs00482992
Type: Ionized
Formula: C7H17N2O2+
SMILES:   O=C([O-])C([NH2+]C)CCCC[NH3+]
InChI:   InChI=1/C7H16N2O2/c1-9-6(7(10)11)4-2-3-5-8/h6,9H,2-5,8H2,1H3,(H,10,11)/p+1/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=16.0141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.225 g/mol  logS: 0.13834  SlogP: -3.2897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0723026  Sterimol/B1: 2.14254  Sterimol/B2: 2.71738  Sterimol/B3: 2.84663
  Sterimol/B4: 6.47666  Sterimol/L: 12.0212 
 
 Surface and Volume Properties
  Accessible surface: 387.406  Positive charged surface: 316.424  Negative charged surface: 70.9827  Volume: 171.25
  Hydrophobic surface: 180.435  Hydrophilic surface: 206.971
 
 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:


MMs00482991
BACHEM-ZINC02390914