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PUBCHEM-ZINC05157535

 MMsINC code: MMs03213980
Type: Ionized
Formula: C7H7NO5-2
SMILES:   O=C(NC(CC(=O)[O-])C(=O)[O-])C=C
InChI:   InChI=1/C7H9NO5/c1-2-5(9)8-4(7(12)13)3-6(10)11/h2,4H,1,3H2,(H,8,9)(H,10,11)(H,12,13)/p-2/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=36.1405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.135 g/mol  logS: -0.65384  SlogP: -3.4529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133342  Sterimol/B1: 3.05442  Sterimol/B2: 3.14615  Sterimol/B3: 4.24219
  Sterimol/B4: 4.4985  Sterimol/L: 10.8695 
 
 Surface and Volume Properties
  Accessible surface: 360.102  Positive charged surface: 142.854  Negative charged surface: 217.247  Volume: 155.625
  Hydrophobic surface: 112.939  Hydrophilic surface: 247.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  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:


MMs03213979
PUBCHEM-ZINC05157535