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NCID-ZINC01621866

 MMsINC code: MMs02269700
Type: Neutral
Formula: C5H6Br2O4
SMILES:   BrC(C(Br)C(O)=O)(C(O)=O)C
InChI:   InChI=1/C5H6Br2O4/c1-5(7,4(10)11)2(6)3(8)9/h2H,1H3,(H,8,9)(H,10,11)/t2-,5-/m1/s1

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Potential Energy
Epot(MMFF94)=23.8538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.907 g/mol  logS: -2.09649  SlogP: 1.9125  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.242334  Sterimol/B1: 2.6625  Sterimol/B2: 4.15721  Sterimol/B3: 4.64245
  Sterimol/B4: 5.19091  Sterimol/L: 9.00735 
 
 Surface and Volume Properties
  Accessible surface: 344.011  Positive charged surface: 128.712  Negative charged surface: 215.298  Volume: 167.375
  Hydrophobic surface: 50.2582  Hydrophilic surface: 293.7528
 
 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


MMs02269701
NCID-ZINC01621866