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PUBCHEM-ZINC01007417

 MMsINC code: MMs02755579
Type: Neutral
Formula: C15H9Br2NO2
SMILES:   Brc1cc(cc(Br)c1O)\C=C\1/c2c(NC/1=O)cccc2
InChI:   InChI=1/C15H9Br2NO2/c16-11-6-8(7-12(17)14(11)19)5-10-9-3-1-2-4-13(9)18-15(10)20/h1-7,19H,(H,18,20)/b10-5-

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Potential Energy
Epot(MMFF94)=82.2837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.05 g/mol  logS: -5.81151  SlogP: 4.4099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0320929  Sterimol/B1: 3.01462  Sterimol/B2: 3.05431  Sterimol/B3: 3.90053
  Sterimol/B4: 6.15155  Sterimol/L: 14.9474 
 
 Surface and Volume Properties
  Accessible surface: 519.268  Positive charged surface: 205.144  Negative charged surface: 314.125  Volume: 279.25
  Hydrophobic surface: 426.543  Hydrophilic surface: 92.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.