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CHEMBRIDGE-ZINC00362854

 MMsINC code: MMs00610151
Type: Neutral
Formula: C11H6BrCl2NO2
SMILES:   Brc1oc(cc1)C(=O)Nc1cccc(Cl)c1Cl
InChI:   InChI=1/C11H6BrCl2NO2/c12-9-5-4-8(17-9)11(16)15-7-3-1-2-6(13)10(7)14/h1-5H,(H,15,16)

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Potential Energy
Epot(MMFF94)=50.2235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.984 g/mol  logS: -5.97667  SlogP: 4.6012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0112803  Sterimol/B1: 2.4955  Sterimol/B2: 2.59086  Sterimol/B3: 2.80022
  Sterimol/B4: 6.2616  Sterimol/L: 14.4678 
 
 Surface and Volume Properties
  Accessible surface: 476.132  Positive charged surface: 145.951  Negative charged surface: 330.181  Volume: 235.875
  Hydrophobic surface: 432.461  Hydrophilic surface: 43.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.