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COMBIBLOCK-ZINC04362882

 MMsINC code: MMs01120407
Type: Neutral
Formula: C8H7BrN2O3
SMILES:   Brc1cnc(NC(=O)C)cc1C(O)=O
InChI:   InChI=1/C8H7BrN2O3/c1-4(12)11-7-2-5(8(13)14)6(9)3-10-7/h2-3H,1H3,(H,13,14)(H,10,11,12)

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Potential Energy
Epot(MMFF94)=31.909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.059 g/mol  logS: -1.70724  SlogP: 1.5007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00938418  Sterimol/B1: 2.37311  Sterimol/B2: 2.37339  Sterimol/B3: 3.50094
  Sterimol/B4: 5.07201  Sterimol/L: 12.4516 
 
 Surface and Volume Properties
  Accessible surface: 392.137  Positive charged surface: 208.583  Negative charged surface: 183.554  Volume: 184
  Hydrophobic surface: 240.361  Hydrophilic surface: 151.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01120408
COMBIBLOCK-ZINC04362882