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PUBCHEM-ZINC05759629

 MMsINC code: MMs03373397
Type: Ionized
Formula: C8H20N2O4P+
SMILES:   P(O)(O)(=O)C(NC(=O)C([NH3+])CC(C)C)C
InChI:   InChI=1/C8H19N2O4P/c1-5(2)4-7(9)8(11)10-6(3)15(12,13)14/h5-7H,4,9H2,1-3H3,(H,10,11)(H2,12,13,14)/p+1/t6-,7+/m1/s1

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Potential Energy
Epot(MMFF94)=-13.8849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.232 g/mol  logS: -0.52792  SlogP: -1.7873  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114171  Sterimol/B1: 2.49114  Sterimol/B2: 2.57349  Sterimol/B3: 4.09772
  Sterimol/B4: 6.14163  Sterimol/L: 12.8654 
 
 Surface and Volume Properties
  Accessible surface: 460.558  Positive charged surface: 309.827  Negative charged surface: 150.731  Volume: 222
  Hydrophobic surface: 193.406  Hydrophilic surface: 267.152
 
 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:


MMs03373396
PUBCHEM-ZINC05759629