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PUBCHEM-ZINC06339385

 MMsINC code: MMs03676509
Type: Neutral
Formula: C21H15BrO
SMILES:   Brc1ccccc1\C=C\C(=O)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C21H15BrO/c22-20-9-5-4-8-18(20)14-15-21(23)19-12-10-17(11-13-19)16-6-2-1-3-7-16/h1-15H/b15-14+

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Potential Energy
Epot(MMFF94)=107.78 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.254 g/mol  logS: -7.48028  SlogP: 6.0122  Reactive groups: 1
 
 Topological Properties
  Globularity: 3.42151e-07  Sterimol/B1: 2.1551  Sterimol/B2: 2.1769  Sterimol/B3: 3.53361
  Sterimol/B4: 5.75707  Sterimol/L: 18.9031 
 
 Surface and Volume Properties
  Accessible surface: 591.274  Positive charged surface: 224.602  Negative charged surface: 355.6  Volume: 325.625
  Hydrophobic surface: 557.355  Hydrophilic surface: 33.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.