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PUBCHEM-ZINC05826957

 MMsINC code: MMs03403520
Type: Ionized
Formula: C5H3BrO4-2
SMILES:   BrC/C(=C\C(=O)[O-])/C(=O)[O-]
InChI:   InChI=1/C5H5BrO4/c6-2-3(5(9)10)1-4(7)8/h1H,2H2,(H,7,8)(H,9,10)/p-2/b3-1-

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Potential Energy
Epot(MMFF94)=25.3709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.979 g/mol  logS: -1.71206  SlogP: -2.1925  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.171617  Sterimol/B1: 2.44658  Sterimol/B2: 2.75438  Sterimol/B3: 3.91409
  Sterimol/B4: 4.56933  Sterimol/L: 9.48428 
 
 Surface and Volume Properties
  Accessible surface: 317.366  Positive charged surface: 80.8617  Negative charged surface: 236.504  Volume: 133.875
  Hydrophobic surface: 45.4125  Hydrophilic surface: 271.9535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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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Parent related molecule:


MMs03403519
PUBCHEM-ZINC05826957