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CHEMBRIDGE-ZINC04725322

 MMsINC code: MMs00780508
Type: Neutral
Formula: C16H15ClN2O4
SMILES:   Clc1ccccc1OCC(O\N=C(\N)/c1ccc(OC)cc1)=O
InChI:   InChI=1/C16H15ClN2O4/c1-21-12-8-6-11(7-9-12)16(18)19-23-15(20)10-22-14-5-3-2-4-13(14)17/h2-9H,10H2,1H3,(H2,18,19)

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Potential Energy
Epot(MMFF94)=118.777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.759 g/mol  logS: -4.78972  SlogP: 2.5911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00311121  Sterimol/B1: 2.37541  Sterimol/B2: 2.37696  Sterimol/B3: 3.47092
  Sterimol/B4: 6.53068  Sterimol/L: 20.0702 
 
 Surface and Volume Properties
  Accessible surface: 596.575  Positive charged surface: 341.409  Negative charged surface: 255.166  Volume: 297.875
  Hydrophobic surface: 475.042  Hydrophilic surface: 121.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.