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PUBCHEM-ZINC06486892

 MMsINC code: MMs03761705
Type: Ionized
Formula: C8H18N3O3+
SMILES:   OCC(NC(=O)C([NH3+])C)CC(N)C=O
InChI:   InChI=1/C8H17N3O3/c1-5(9)8(14)11-7(4-13)2-6(10)3-12/h3,5-7,13H,2,4,9-10H2,1H3,(H,11,14)/p+1/t5-,6-,7+/m0/s1

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Potential Energy
Epot(MMFF94)=39.6654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.25 g/mol  logS: 0.51957  SlogP: -2.9898  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.124878  Sterimol/B1: 2.6072  Sterimol/B2: 2.65104  Sterimol/B3: 3.82764
  Sterimol/B4: 6.19958  Sterimol/L: 12.2038 
 
 Surface and Volume Properties
  Accessible surface: 413.668  Positive charged surface: 305.518  Negative charged surface: 108.15  Volume: 199.75
  Hydrophobic surface: 176.701  Hydrophilic surface: 236.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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:


MMs03761704
PUBCHEM-ZINC06486892