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AURORAFEINCHEMIE-ZINC01570486

 MMsINC code: MMs00448566
Type: Ionized
Formula: C5H14N2O4P+
SMILES:   P(O)(O)(=O)C(NC(=O)C([NH3+])C)C
InChI:   InChI=1/C5H13N2O4P/c1-3(6)5(8)7-4(2)12(9,10)11/h3-4H,6H2,1-2H3,(H,7,8)(H2,9,10,11)/p+1/t3-,4-/m0/s1

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Potential Energy
Epot(MMFF94)=-27.7593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.151 g/mol  logS: 0.70429  SlogP: -2.8135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0893989  Sterimol/B1: 2.63409  Sterimol/B2: 2.86257  Sterimol/B3: 3.92681
  Sterimol/B4: 5.27419  Sterimol/L: 11.0143 
 
 Surface and Volume Properties
  Accessible surface: 381.849  Positive charged surface: 255.352  Negative charged surface: 126.496  Volume: 167.25
  Hydrophobic surface: 135.083  Hydrophilic surface: 246.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00448565
AURORAFEINCHEMIE-ZINC01570486