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NCID-ZINC00564218

 MMsINC code: MMs02217387
Type: Tautomer
Formula: C11H9ClF3NO2
SMILES:   Clc1ccc(cc1N/C(/O)=C/C(=O)C)C(F)(F)F
InChI:   InChI=1/C11H9ClF3NO2/c1-6(17)4-10(18)16-9-5-7(11(13,14)15)2-3-8(9)12/h2-5,16,18H,1H3/b10-4-

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Potential Energy
Epot(MMFF94)=68.6088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.645 g/mol  logS: -3.54675  SlogP: 4.0706  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.073087  Sterimol/B1: 2.45893  Sterimol/B2: 4.01484  Sterimol/B3: 4.14045
  Sterimol/B4: 6.1057  Sterimol/L: 12.9661 
 
 Surface and Volume Properties
  Accessible surface: 453.97  Positive charged surface: 175.224  Negative charged surface: 278.746  Volume: 218.25
  Hydrophobic surface: 274.653  Hydrophilic surface: 179.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs02217385
NCID-ZINC00564218