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NCID-ZINC05809134

 MMsINC code: MMs02499055
Type: Neutral
Formula: C6H5BrO5
SMILES:   BrC1=C(O)C(OC1=O)CC(O)=O
InChI:   InChI=1/C6H5BrO5/c7-4-5(10)2(1-3(8)9)12-6(4)11/h2,10H,1H2,(H,8,9)/t2-/m0/s1

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Potential Energy
Epot(MMFF94)=9.35045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.005 g/mol  logS: -1.36429  SlogP: 0.6599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0873893  Sterimol/B1: 2.51576  Sterimol/B2: 3.21948  Sterimol/B3: 3.44856
  Sterimol/B4: 4.92125  Sterimol/L: 11.7917 
 
 Surface and Volume Properties
  Accessible surface: 351.733  Positive charged surface: 143.524  Negative charged surface: 208.209  Volume: 154.625
  Hydrophobic surface: 154.157  Hydrophilic surface: 197.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02499056
NCID-ZINC05809134