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PUBCHEM-ZINC03756638

 MMsINC code: MMs03071288
Type: Neutral
Formula: C18H14BrNO2
SMILES:   Brc1c2nc(cc(c2ccc1)C(O)=O)-c1ccc(cc1)CC
InChI:   InChI=1/C18H14BrNO2/c1-2-11-6-8-12(9-7-11)16-10-14(18(21)22)13-4-3-5-15(19)17(13)20-16/h3-10H,2H2,1H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.5016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.219 g/mol  logS: -6.41753  SlogP: 4.92487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0170693  Sterimol/B1: 2.03219  Sterimol/B2: 3.44013  Sterimol/B3: 5.99656
  Sterimol/B4: 6.07495  Sterimol/L: 16.2488 
 
 Surface and Volume Properties
  Accessible surface: 545.835  Positive charged surface: 259.399  Negative charged surface: 276.078  Volume: 300.75
  Hydrophobic surface: 416.513  Hydrophilic surface: 129.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03071289
PUBCHEM-ZINC03756638