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PUBCHEM-ZINC04102414

 MMsINC code: MMs03091890
Type: Ionized
Formula: C4H8NO6P-2
SMILES:   P(OCC(O)C(O)C=N)(=O)([O-])[O-]
InChI:   InChI=1/C4H10NO6P/c5-1-3(6)4(7)2-11-12(8,9)10/h1,3-7H,2H2,(H2,8,9,10)/p-2/b5-1-/t3-,4+/m1/s1

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Potential Energy
Epot(MMFF94)=-11.9649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.083 g/mol  logS: 0.85315  SlogP: -3.86713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198385  Sterimol/B1: 2.43725  Sterimol/B2: 2.89512  Sterimol/B3: 4.02943
  Sterimol/B4: 4.56936  Sterimol/L: 9.82596 
 
 Surface and Volume Properties
  Accessible surface: 332.391  Positive charged surface: 155.952  Negative charged surface: 176.439  Volume: 140.75
  Hydrophobic surface: 84.3081  Hydrophilic surface: 248.0829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 3  Basic groups: 0
  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:


MMs03091889
PUBCHEM-ZINC04102414