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CHEMBRIDGE-ZINC01846139

MMsINC code: MMs00699111

Type: Neutral
Formula: C17H19ClN2O2
SMILES:   Clc1cc(NC(=O)Nc2ccc(OCCCC)cc2)ccc1
InChI:   InChI=1/C17H19ClN2O2/c1-2-3-11-22-16-9-7-14(8-10-16)19-17(21)20-15-6-4-5-13(18)12-15/h4-10,12H,2-3,11H2,1H3,(H2,19,20,21)

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Potential Energy
Epot(MMFF94)=61.2433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.804 g/mol  logS: -5.08092  SlogP: 5.1629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0190813  Sterimol/B1: 3.16407  Sterimol/B2: 3.3902  Sterimol/B3: 4.62669
  Sterimol/B4: 4.78486  Sterimol/L: 20.3823 
 
 Surface and Volume Properties
  Accessible surface: 604.303  Positive charged surface: 353.489  Negative charged surface: 250.813  Volume: 307.75
  Hydrophobic surface: 516.369  Hydrophilic surface: 87.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.