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APOLLO-ZINC02557637

 MMsINC code: MMs00053498
Type: Neutral
Formula: C18H12Br2O3
SMILES:   Brc1ccc(cc1)C(=O)\C=C\O\C=C\C(=O)c1ccc(Br)cc1
InChI:   InChI=1/C18H12Br2O3/c19-15-5-1-13(2-6-15)17(21)9-11-23-12-10-18(22)14-3-7-16(20)8-4-14/h1-12H/b11-9+,12-10+

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Potential Energy
Epot(MMFF94)=81.7819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.099 g/mol  logS: -6.44429  SlogP: 5.3212  Reactive groups: 1
 
 Topological Properties
  Globularity: 1.21912e-07  Sterimol/B1: 2.16414  Sterimol/B2: 2.16924  Sterimol/B3: 2.9417
  Sterimol/B4: 5.33973  Sterimol/L: 22.2064 
 
 Surface and Volume Properties
  Accessible surface: 629.796  Positive charged surface: 199.535  Negative charged surface: 430.261  Volume: 329.75
  Hydrophobic surface: 561.267  Hydrophilic surface: 68.529
 
 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.