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CHEMBRIDGE-ZINC04561365

 MMsINC code: MMs00771728
Type: Tautomer
Formula: C17H16BrNO
SMILES:   Brc1ccc(cc1)C(=O)\C=C/Nc1cc(ccc1C)C
InChI:   InChI=1/C17H16BrNO/c1-12-3-4-13(2)16(11-12)19-10-9-17(20)14-5-7-15(18)8-6-14/h3-11,19H,1-2H3/b10-9-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.9596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.225 g/mol  logS: -5.27794  SlogP: 4.87444  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00830909  Sterimol/B1: 2.31001  Sterimol/B2: 2.53695  Sterimol/B3: 2.96651
  Sterimol/B4: 7.11715  Sterimol/L: 17.8408 
 
 Surface and Volume Properties
  Accessible surface: 553.058  Positive charged surface: 252.081  Negative charged surface: 300.977  Volume: 291.25
  Hydrophobic surface: 528.489  Hydrophilic surface: 24.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs00771727
CHEMBRIDGE-ZINC04561365