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CHEMBRIDGE-ZINC00382543

 MMsINC code: MMs00611654
Type: Neutral
Formula: C12H9BrClNO2
SMILES:   Brc1oc(cc1)C(=O)Nc1ccc(Cl)cc1C
InChI:   InChI=1/C12H9BrClNO2/c1-7-6-8(14)2-3-9(7)15-12(16)10-4-5-11(13)17-10/h2-6H,1H3,(H,15,16)

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Potential Energy
Epot(MMFF94)=46.5373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.566 g/mol  logS: -5.40285  SlogP: 4.25622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0177058  Sterimol/B1: 2.08684  Sterimol/B2: 2.22033  Sterimol/B3: 3.24596
  Sterimol/B4: 6.61456  Sterimol/L: 15.2691 
 
 Surface and Volume Properties
  Accessible surface: 483.881  Positive charged surface: 182.026  Negative charged surface: 301.855  Volume: 240.125
  Hydrophobic surface: 442.98  Hydrophilic surface: 40.901
 
 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.