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NCID-ZINC01676274

 MMsINC code: MMs02311501
Type: Ionized
Formula: C7H7NO5-2
SMILES:   O=C(NC(\C=C\C(=O)[O-])C(=O)[O-])C
InChI:   InChI=1/C7H9NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h2-3,5H,1H3,(H,8,9)(H,10,11)(H,12,13)/p-2/b3-2+/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=36.1572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.135 g/mol  logS: -0.78887  SlogP: -3.4529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159437  Sterimol/B1: 2.79283  Sterimol/B2: 3.22859  Sterimol/B3: 3.50818
  Sterimol/B4: 6.10006  Sterimol/L: 11.0829 
 
 Surface and Volume Properties
  Accessible surface: 370.951  Positive charged surface: 161.306  Negative charged surface: 209.646  Volume: 155.125
  Hydrophobic surface: 121.411  Hydrophilic surface: 249.54
 
 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:


MMs02311499
NCID-ZINC01676274