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CHEMBRIDGE-ZINC04725433

 MMsINC code: MMs00780607
Type: Neutral
Formula: C17H17ClN2O5
SMILES:   Clc1ccccc1OCC(O\N=C(\N)/c1cc(OC)c(OC)cc1)=O
InChI:   InChI=1/C17H17ClN2O5/c1-22-14-8-7-11(9-15(14)23-2)17(19)20-25-16(21)10-24-13-6-4-3-5-12(13)18/h3-9H,10H2,1-2H3,(H2,19,20)

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Potential Energy
Epot(MMFF94)=137.427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.785 g/mol  logS: -4.8401  SlogP: 2.5997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00408153  Sterimol/B1: 2.37692  Sterimol/B2: 2.38031  Sterimol/B3: 2.39624
  Sterimol/B4: 7.57962  Sterimol/L: 19.8302 
 
 Surface and Volume Properties
  Accessible surface: 645.25  Positive charged surface: 407.476  Negative charged surface: 237.774  Volume: 321.25
  Hydrophobic surface: 516.544  Hydrophilic surface: 128.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.