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PUBCHEM-ZINC05826957

 MMsINC code: MMs03403519
Type: Neutral
Formula: C5H5BrO4
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)/b3-1-

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Potential Energy
Epot(MMFF94)=0.456318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.995 g/mol  logS: -1.19116  SlogP: 0.4769  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.133288  Sterimol/B1: 2.60474  Sterimol/B2: 2.92599  Sterimol/B3: 3.95738
  Sterimol/B4: 5.16973  Sterimol/L: 10.0249 
 
 Surface and Volume Properties
  Accessible surface: 330.583  Positive charged surface: 141.556  Negative charged surface: 189.027  Volume: 138.75
  Hydrophobic surface: 63.2894  Hydrophilic surface: 267.2936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03403520
PUBCHEM-ZINC05826957