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SIAL-ZINC04800343

 MMsINC code: MMs03925915
Type: Neutral
Formula: C6H8Br2O2
SMILES:   BrC(C(Br)\C=C\C(O)=O)C
InChI:   InChI=1/C6H8Br2O2/c1-4(7)5(8)2-3-6(9)10/h2-5H,1H3,(H,9,10)/b3-2+/t4-,5-/m0/s1

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Potential Energy
Epot(MMFF94)=18.0548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.936 g/mol  logS: -2.60647  SlogP: 3.0139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.088105  Sterimol/B1: 2.68934  Sterimol/B2: 2.72917  Sterimol/B3: 4.72527
  Sterimol/B4: 4.80662  Sterimol/L: 11.5258 
 
 Surface and Volume Properties
  Accessible surface: 369.007  Positive charged surface: 143.156  Negative charged surface: 225.851  Volume: 172.5
  Hydrophobic surface: 103.876  Hydrophilic surface: 265.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03925916
SIAL-ZINC04800343