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PUBCHEM-ZINC05161675

 MMsINC code: MMs03217126
Type: Neutral
Formula: C7H6BrNO3
SMILES:   Brc1ccc(C(O)=O)c(N)c1O
InChI:   InChI=1/C7H6BrNO3/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2,10H,9H2,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.7749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.033 g/mol  logS: -1.8036  SlogP: 1.4351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00807545  Sterimol/B1: 2.097  Sterimol/B2: 2.32814  Sterimol/B3: 2.84606
  Sterimol/B4: 5.68556  Sterimol/L: 11.2898 
 
 Surface and Volume Properties
  Accessible surface: 347.85  Positive charged surface: 168.05  Negative charged surface: 179.8  Volume: 159.375
  Hydrophobic surface: 177.695  Hydrophilic surface: 170.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03217127
PUBCHEM-ZINC05161675