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BACHEM-ZINC02575044

 MMsINC code: MMs00484480
Type: Ionized
Formula: C8H18N3O3+
SMILES:   O=C(NCCC(=O)[O-])C([NH3+])CCC[NH3+]
InChI:   InChI=1/C8H17N3O3/c9-4-1-2-6(10)8(14)11-5-3-7(12)13/h6H,1-5,9-10H2,(H,11,14)(H,12,13)/p+1/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=16.7746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.25 g/mol  logS: 0.3612  SlogP: -4.1248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051697  Sterimol/B1: 2.78045  Sterimol/B2: 3.36848  Sterimol/B3: 3.58323
  Sterimol/B4: 4.1114  Sterimol/L: 15.3657 
 
 Surface and Volume Properties
  Accessible surface: 448.339  Positive charged surface: 346.579  Negative charged surface: 101.76  Volume: 199.75
  Hydrophobic surface: 169.582  Hydrophilic surface: 278.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs00484479
BACHEM-ZINC02575044