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APOLLO-ZINC04087479

 MMsINC code: MMs00056742
Type: Neutral
Formula: C15H11BrO
SMILES:   Brc1ccc(cc1)\C=C\C(=O)c1ccccc1
InChI:   InChI=1/C15H11BrO/c16-14-9-6-12(7-10-14)8-11-15(17)13-4-2-1-3-5-13/h1-11H/b11-8+

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Potential Energy
Epot(MMFF94)=64.6964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.156 g/mol  logS: -5.0539  SlogP: 4.3452  Reactive groups: 1
 
 Topological Properties
  Globularity: 3.98662e-07  Sterimol/B1: 2.16592  Sterimol/B2: 2.16608  Sterimol/B3: 3.23695
  Sterimol/B4: 5.15741  Sterimol/L: 16.0705 
 
 Surface and Volume Properties
  Accessible surface: 489.667  Positive charged surface: 187.29  Negative charged surface: 302.377  Volume: 247.5
  Hydrophobic surface: 453.767  Hydrophilic surface: 35.9
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.