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NCID-ZINC01764581

 MMsINC code: MMs02369040
Type: Neutral
Formula: C6H8Br2O4
SMILES:   BrC(CCC(Br)C(O)=O)C(O)=O
InChI:   InChI=1/C6H8Br2O4/c7-3(5(9)10)1-2-4(8)6(11)12/h3-4H,1-2H2,(H,9,10)(H,11,12)/t3-,4+

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Potential Energy
Epot(MMFF94)=20.1926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.934 g/mol  logS: -2.17282  SlogP: 2.3026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.08684  Sterimol/B1: 2.81175  Sterimol/B2: 3.27609  Sterimol/B3: 4.13689
  Sterimol/B4: 4.76942  Sterimol/L: 12.5339 
 
 Surface and Volume Properties
  Accessible surface: 403.65  Positive charged surface: 142.826  Negative charged surface: 260.824  Volume: 186
  Hydrophobic surface: 62.6834  Hydrophilic surface: 340.9666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02369041
NCID-ZINC01764581