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APOLLO-ZINC04280830

 MMsINC code: MMs00058119
Type: Neutral
Formula: C12H8BrCl2NO2
SMILES:   BrCC(=O)c1c(noc1C)-c1ccc(Cl)cc1Cl
InChI:   InChI=1/C12H8BrCl2NO2/c1-6-11(10(17)5-13)12(16-18-6)8-3-2-7(14)4-9(8)15/h2-4H,5H2,1H3

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Potential Energy
Epot(MMFF94)=69.4679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.011 g/mol  logS: -5.60682  SlogP: 4.53442  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0561423  Sterimol/B1: 2.65816  Sterimol/B2: 3.3743  Sterimol/B3: 3.82265
  Sterimol/B4: 6.80457  Sterimol/L: 13.3595 
 
 Surface and Volume Properties
  Accessible surface: 484.158  Positive charged surface: 141.63  Negative charged surface: 342.529  Volume: 253.25
  Hydrophobic surface: 353.003  Hydrophilic surface: 131.155
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.