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KEYORGANICS-ZINC03050092

 MMsINC code: MMs02111652
Type: Neutral
Formula: C21H16Cl2N2O2
SMILES:   Clc1cc(Cl)ccc1OCC(=O)NN=C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H16Cl2N2O2/c22-17-11-12-19(18(23)13-17)27-14-20(26)24-25-21(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-13H,14H2,(H,24,26)

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Potential Energy
Epot(MMFF94)=139.674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.277 g/mol  logS: -7.15025  SlogP: 4.941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0158768  Sterimol/B1: 2.5633  Sterimol/B2: 2.88118  Sterimol/B3: 2.90462
  Sterimol/B4: 9.50557  Sterimol/L: 19.5931 
 
 Surface and Volume Properties
  Accessible surface: 660.797  Positive charged surface: 294.621  Negative charged surface: 366.177  Volume: 359.125
  Hydrophobic surface: 601.872  Hydrophilic surface: 58.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.