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PUBCHEM-ZINC03645639

 MMsINC code: MMs03032699
Type: Neutral
Formula: C5H5BrO5
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)/t2-/m0/s1

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Potential Energy
Epot(MMFF94)=15.2797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.994 g/mol  logS: -0.88902  SlogP: 0.2982  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0993453  Sterimol/B1: 2.48788  Sterimol/B2: 2.82017  Sterimol/B3: 3.38735
  Sterimol/B4: 4.9011  Sterimol/L: 10.878 
 
 Surface and Volume Properties
  Accessible surface: 335.401  Positive charged surface: 138.625  Negative charged surface: 196.777  Volume: 143.75
  Hydrophobic surface: 42.2967  Hydrophilic surface: 293.1043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03032700
PUBCHEM-ZINC03645639