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NCID-ZINC01654172

 MMsINC code: MMs02293005
Type: Neutral
Formula: C6H9BrO4
SMILES:   BrC(CCC(O)=O)CC(O)=O
InChI:   InChI=1/C6H9BrO4/c7-4(3-6(10)11)1-2-5(8)9/h4H,1-3H2,(H,8,9)(H,10,11)/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=-1.41142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.038 g/mol  logS: -0.64136  SlogP: 1.5093  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0549967  Sterimol/B1: 2.69825  Sterimol/B2: 2.75277  Sterimol/B3: 3.5313
  Sterimol/B4: 4.25384  Sterimol/L: 12.8078 
 
 Surface and Volume Properties
  Accessible surface: 359.002  Positive charged surface: 185.325  Negative charged surface: 173.677  Volume: 159.25
  Hydrophobic surface: 103.382  Hydrophilic surface: 255.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02293006
NCID-ZINC01654172