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CHEMBRIDGE-ZINC01138959

 MMsINC code: MMs00669245
Type: Neutral
Formula: C16H16BrClN2O2
SMILES:   Brc1oc(cc1)C(=O)Nc1cc(Cl)c(N2CCCCC2)cc1
InChI:   InChI=1/C16H16BrClN2O2/c17-15-7-6-14(22-15)16(21)19-11-4-5-13(12(18)10-11)20-8-2-1-3-9-20/h4-7,10H,1-3,8-9H2,(H,19,21)

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Potential Energy
Epot(MMFF94)=101.198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.673 g/mol  logS: -5.92394  SlogP: 4.9381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457026  Sterimol/B1: 3.20777  Sterimol/B2: 3.41276  Sterimol/B3: 3.93727
  Sterimol/B4: 5.49766  Sterimol/L: 18.5366 
 
 Surface and Volume Properties
  Accessible surface: 586.458  Positive charged surface: 299.933  Negative charged surface: 286.525  Volume: 310.375
  Hydrophobic surface: 525.195  Hydrophilic surface: 61.263
 
 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.