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PUBCHEM-ZINC05789068

 MMsINC code: MMs03385447
Type: Neutral
Formula: C6H12NO5P
SMILES:   P(O)(O)(=O)C\C=C/CC(N)C(O)=O
InChI:   InChI=1/C6H12NO5P/c7-5(6(8)9)3-1-2-4-13(10,11)12/h1-2,5H,3-4,7H2,(H,8,9)(H2,10,11,12)/b2-1-/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=11.8777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.138 g/mol  logS: 1.00404  SlogP: -1.5479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109758  Sterimol/B1: 3.12698  Sterimol/B2: 3.51766  Sterimol/B3: 3.68128
  Sterimol/B4: 4.43163  Sterimol/L: 11.9191 
 
 Surface and Volume Properties
  Accessible surface: 395.292  Positive charged surface: 225.679  Negative charged surface: 169.613  Volume: 172.75
  Hydrophobic surface: 94.5572  Hydrophilic surface: 300.7348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Ions/Tautomers related molecules: no related molecules available.