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PUBCHEM-ZINC05759940

 MMsINC code: MMs03373539
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)=-13.1133 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: 0.12154  Sterimol/B1: 2.15262  Sterimol/B2: 3.68812  Sterimol/B3: 4.48464
  Sterimol/B4: 4.93083  Sterimol/L: 13.7398 
 
 Surface and Volume Properties
  Accessible surface: 463.481  Positive charged surface: 316.29  Negative charged surface: 147.19  Volume: 222.125
  Hydrophobic surface: 200.691  Hydrophilic surface: 262.79
 
 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:


MMs03373538
PUBCHEM-ZINC05759940