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PUBCHEM-ZINC05913414

 MMsINC code: MMs03442046
Type: Neutral
Formula: C19H19Cl3N2O2
SMILES:   Clc1cc(Cl)ccc1OCCCC(=O)N\N=C(/CC)\c1ccc(Cl)cc1
InChI:   InChI=1/C19H19Cl3N2O2/c1-2-17(13-5-7-14(20)8-6-13)23-24-19(25)4-3-11-26-18-10-9-15(21)12-16(18)22/h5-10,12H,2-4,11H2,1H3,(H,24,25)/b23-17-

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Potential Energy
Epot(MMFF94)=102.196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.732 g/mol  logS: -6.40946  SlogP: 5.7363  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0220671  Sterimol/B1: 2.25269  Sterimol/B2: 2.61431  Sterimol/B3: 3.86991
  Sterimol/B4: 9.30399  Sterimol/L: 19.6935 
 
 Surface and Volume Properties
  Accessible surface: 694.853  Positive charged surface: 319.631  Negative charged surface: 375.223  Volume: 366
  Hydrophobic surface: 618.75  Hydrophilic surface: 76.103
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.