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ASINEX-ZINC00198796

 MMsINC code: MMs00090855
Type: Neutral
Formula: C11H6BrCl2NO2
SMILES:   Brc1oc(cc1)C(=O)Nc1cc(Cl)ccc1Cl
InChI:   InChI=1/C11H6BrCl2NO2/c12-10-4-3-9(17-10)11(16)15-8-5-6(13)1-2-7(8)14/h1-5H,(H,15,16)

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Potential Energy
Epot(MMFF94)=45.0546 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: 0.0114757  Sterimol/B1: 2.54252  Sterimol/B2: 2.87756  Sterimol/B3: 4.68458
  Sterimol/B4: 5.18943  Sterimol/L: 14.3063 
 
 Surface and Volume Properties
  Accessible surface: 481.532  Positive charged surface: 139.52  Negative charged surface: 342.012  Volume: 237.125
  Hydrophobic surface: 438.356  Hydrophilic surface: 43.176
 
 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.