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PUBCHEM-ZINC05837473

 MMsINC code: MMs03408794
Type: Ionized
Formula: C7H18N2O4P+
SMILES:   P(O)(O)(=O)C(NC(=O)C([NH3+])CCC)C
InChI:   InChI=1/C7H17N2O4P/c1-3-4-6(8)7(10)9-5(2)14(11,12)13/h5-6H,3-4,8H2,1-2H3,(H,9,10)(H2,11,12,13)/p+1/t5-,6+/m1/s1

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Potential Energy
Epot(MMFF94)=-18.3557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.205 g/mol  logS: -0.0127  SlogP: -2.0333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146428  Sterimol/B1: 2.16217  Sterimol/B2: 3.52714  Sterimol/B3: 4.24404
  Sterimol/B4: 6.25193  Sterimol/L: 12.352 
 
 Surface and Volume Properties
  Accessible surface: 437.588  Positive charged surface: 305.063  Negative charged surface: 132.525  Volume: 205.875
  Hydrophobic surface: 186.514  Hydrophilic surface: 251.074
 
 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:


MMs03408793
PUBCHEM-ZINC05837473