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NCID-ZINC01707300

 MMsINC code: MMs02335545
Type: Ionized
Formula: C8H10Br2O4-2
SMILES:   BrC(CCCCC(Br)C(=O)[O-])C(=O)[O-]
InChI:   InChI=1/C8H12Br2O4/c9-5(7(11)12)3-1-2-4-6(10)8(13)14/h5-6H,1-4H2,(H,11,12)(H,13,14)/p-2/t5-,6-/m1/s1

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Potential Energy
Epot(MMFF94)=34.2333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.972 g/mol  logS: -3.09726  SlogP: 0.4134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0751472  Sterimol/B1: 2.93032  Sterimol/B2: 3.08227  Sterimol/B3: 3.78785
  Sterimol/B4: 3.81762  Sterimol/L: 14.0951 
 
 Surface and Volume Properties
  Accessible surface: 449.851  Positive charged surface: 146.269  Negative charged surface: 303.582  Volume: 218.375
  Hydrophobic surface: 125.02  Hydrophilic surface: 324.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  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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MMs02335544
NCID-ZINC01707300