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PUBCHEM-ZINC05112572

 MMsINC code: MMs03201008
Type: Ionized
Formula: C5H4ClNO4-2
SMILES:   Cl\C(=C/C(=O)[O-])\C(N)C(=O)[O-]
InChI:   InChI=1/C5H6ClNO4/c6-2(1-3(8)9)4(7)5(10)11/h1,4H,7H2,(H,8,9)(H,10,11)/p-2/b2-1-/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=47.9637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.543 g/mol  logS: -1.13113  SlogP: -2.9549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162756  Sterimol/B1: 2.53379  Sterimol/B2: 3.65042  Sterimol/B3: 3.68388
  Sterimol/B4: 3.87841  Sterimol/L: 10.0713 
 
 Surface and Volume Properties
  Accessible surface: 320.58  Positive charged surface: 107.42  Negative charged surface: 213.161  Volume: 132.75
  Hydrophobic surface: 83.2077  Hydrophilic surface: 237.3723
 
 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:


MMs03201007
PUBCHEM-ZINC05112572