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PUBCHEM-ZINC05278256

 MMsINC code: MMs03230882
Type: Neutral
Formula: C23H17BrO2
SMILES:   Brc1ccc(cc1)C(=O)\C=C(\CC(=O)c1ccccc1)/c1ccccc1
InChI:   InChI=1/C23H17BrO2/c24-21-13-11-19(12-14-21)23(26)16-20(17-7-3-1-4-8-17)15-22(25)18-9-5-2-6-10-18/h1-14,16H,15H2/b20-16+

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Potential Energy
Epot(MMFF94)=112.323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.291 g/mol  logS: -7.04466  SlogP: 5.9884  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0957287  Sterimol/B1: 2.52942  Sterimol/B2: 3.54587  Sterimol/B3: 3.99508
  Sterimol/B4: 10.8137  Sterimol/L: 16.7105 
 
 Surface and Volume Properties
  Accessible surface: 644.102  Positive charged surface: 291.25  Negative charged surface: 352.852  Volume: 361.125
  Hydrophobic surface: 614.991  Hydrophilic surface: 29.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.