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CHEMBRIDGE-ZINC01114424

 MMsINC code: MMs00662855
Type: Neutral
Formula: C17H13BrClFN2O2
SMILES:   Brc1ccc(NC(=O)C2CC(=O)N(C2)c2ccccc2F)cc1Cl
InChI:   InChI=1/C17H13BrClFN2O2/c18-12-6-5-11(8-13(12)19)21-17(24)10-7-16(23)22(9-10)15-4-2-1-3-14(15)20/h1-6,8,10H,7,9H2,(H,21,24)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=84.1887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.658 g/mol  logS: -5.38431  SlogP: 4.2332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044528  Sterimol/B1: 3.19605  Sterimol/B2: 3.33317  Sterimol/B3: 4.1705
  Sterimol/B4: 7.1344  Sterimol/L: 16.7977 
 
 Surface and Volume Properties
  Accessible surface: 582.843  Positive charged surface: 250.802  Negative charged surface: 332.041  Volume: 320.375
  Hydrophobic surface: 514.218  Hydrophilic surface: 68.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.