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ACROSORGANICS-ZINC00032329

 MMsINC code: MMs00002839
Type: Neutral
Formula: C8H6BrNO4
SMILES:   BrCc1ccc(cc1[N+](=O)[O-])C(O)=O
InChI:   InChI=1/C8H6BrNO4/c9-4-6-2-1-5(8(11)12)3-7(6)10(13)14/h1-3H,4H2,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.2209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.043 g/mol  logS: -3.2116  SlogP: 2.4543  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.038558  Sterimol/B1: 2.36139  Sterimol/B2: 2.80362  Sterimol/B3: 3.87797
  Sterimol/B4: 5.98893  Sterimol/L: 11.6141 
 
 Surface and Volume Properties
  Accessible surface: 376.985  Positive charged surface: 142.629  Negative charged surface: 234.355  Volume: 180
  Hydrophobic surface: 124.35  Hydrophilic surface: 252.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00002840
ACROSORGANICS-ZINC00032329