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PUBCHEM-ZINC05112529

 MMsINC code: MMs03200966
Type: Ionized
Formula: C5H9NO5P-
SMILES:   P(O)(O)(=O)C\C=C\C(N)C(=O)[O-]
InChI:   InChI=1/C5H10NO5P/c6-4(5(7)8)2-1-3-12(9,10)11/h1-2,4H,3,6H2,(H,7,8)(H2,9,10,11)/p-1/b2-1+/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=-28.1844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.103 g/mol  logS: 0.62551  SlogP: -3.2727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121475  Sterimol/B1: 2.28794  Sterimol/B2: 2.70347  Sterimol/B3: 3.54777
  Sterimol/B4: 5.00263  Sterimol/L: 10.8487 
 
 Surface and Volume Properties
  Accessible surface: 341.774  Positive charged surface: 171.931  Negative charged surface: 169.843  Volume: 151.125
  Hydrophobic surface: 85.1503  Hydrophilic surface: 256.6237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 2  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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Parent related molecule:


MMs03200965
PUBCHEM-ZINC05112529