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PUBCHEM-ZINC05913437

 MMsINC code: MMs03442054
Type: Neutral
Formula: C17H15Cl3N2O3
SMILES:   Clc1cc(Cl)c(Cl)cc1OCC(=O)N\N=C(/CC)\c1ccc(O)cc1
InChI:   InChI=1/C17H15Cl3N2O3/c1-2-15(10-3-5-11(23)6-4-10)21-22-17(24)9-25-16-8-13(19)12(18)7-14(16)20/h3-8,23H,2,9H2,1H3,(H,22,24)/b21-15-

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Potential Energy
Epot(MMFF94)=117.479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.677 g/mol  logS: -5.96382  SlogP: 4.6617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308293  Sterimol/B1: 2.35809  Sterimol/B2: 2.56912  Sterimol/B3: 3.82856
  Sterimol/B4: 8.76049  Sterimol/L: 17.1733 
 
 Surface and Volume Properties
  Accessible surface: 643.144  Positive charged surface: 283.962  Negative charged surface: 359.183  Volume: 334.875
  Hydrophobic surface: 510.164  Hydrophilic surface: 132.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.