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PUBCHEM-ZINC05112868

 MMsINC code: MMs03201280
Type: Neutral
Formula: C8H12Br2O6
SMILES:   BrCCOC(=O)C(O)C(O)C(OCCBr)=O
InChI:   InChI=1/C8H12Br2O6/c9-1-3-15-7(13)5(11)6(12)8(14)16-4-2-10/h5-6,11-12H,1-4H2/t5-,6+

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Potential Energy
Epot(MMFF94)=44.4204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.986 g/mol  logS: -2.18886  SlogP: -0.4156  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0469481  Sterimol/B1: 2.87586  Sterimol/B2: 3.44595  Sterimol/B3: 4.18157
  Sterimol/B4: 4.4898  Sterimol/L: 14.9312 
 
 Surface and Volume Properties
  Accessible surface: 487.182  Positive charged surface: 249.359  Negative charged surface: 237.823  Volume: 240.625
  Hydrophobic surface: 197.403  Hydrophilic surface: 289.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.