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PUBCHEM-ZINC03645641

 MMsINC code: MMs03032702
Type: Ionized
Formula: C5H3BrO5-2
SMILES:   BrC(C(=O)C(=O)[O-])CC(=O)[O-]
InChI:   InChI=1/C5H5BrO5/c6-2(1-3(7)8)4(9)5(10)11/h2H,1H2,(H,7,8)(H,10,11)/p-2/t2-/m1/s1

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Potential Energy
Epot(MMFF94)=40.9059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.978 g/mol  logS: -1.40992  SlogP: -2.3712  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.190151  Sterimol/B1: 2.58959  Sterimol/B2: 2.72207  Sterimol/B3: 4.09059
  Sterimol/B4: 4.1944  Sterimol/L: 9.58072 
 
 Surface and Volume Properties
  Accessible surface: 323.147  Positive charged surface: 73.792  Negative charged surface: 249.355  Volume: 140.25
  Hydrophobic surface: 33.7432  Hydrophilic surface: 289.4038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 4  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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Parent related molecule:


MMs03032701
PUBCHEM-ZINC03645641