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NCID-ZINC01576429

 MMsINC code: MMs02234986
Type: Ionized
Formula: C5H5NO5-2
SMILES:   O=C([O-])CN(CC(=O)[O-])C=O
InChI:   InChI=1/C5H7NO5/c7-3-6(1-4(8)9)2-5(10)11/h3H,1-2H2,(H,8,9)(H,10,11)/p-2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.7163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.097 g/mol  logS: -0.06598  SlogP: -4.0554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212194  Sterimol/B1: 2.8769  Sterimol/B2: 3.22185  Sterimol/B3: 3.31533
  Sterimol/B4: 4.9335  Sterimol/L: 10.0441 
 
 Surface and Volume Properties
  Accessible surface: 313.774  Positive charged surface: 144.337  Negative charged surface: 169.437  Volume: 126.75
  Hydrophobic surface: 79.4919  Hydrophilic surface: 234.2821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 4  Basic groups: 0
  Chiral centers: 0
 
 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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MMs02234985
NCID-ZINC01576429