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PUBCHEM-ZINC01532497

 MMsINC code: MMs02813614
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)=-15.7782 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: 0.158228  Sterimol/B1: 2.46199  Sterimol/B2: 3.18074  Sterimol/B3: 3.20964
  Sterimol/B4: 4.36444  Sterimol/L: 11.5418 
 
 Surface and Volume Properties
  Accessible surface: 334.664  Positive charged surface: 155.635  Negative charged surface: 179.028  Volume: 141.75
  Hydrophobic surface: 85.6293  Hydrophilic surface: 249.0347
 
 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:


MMs02813613
PUBCHEM-ZINC01532497