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NCID-ZINC00564218

 MMsINC code: MMs02217389
Type: Tautomer
Formula: C11H9ClF3NO2
SMILES:   Clc1ccc(cc1NC(=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/h2-5,17H,1H3,(H,16,18)/b6-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.0784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.645 g/mol  logS: -3.56507  SlogP: 4.0706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0337886  Sterimol/B1: 2.25649  Sterimol/B2: 3.13871  Sterimol/B3: 3.23823
  Sterimol/B4: 6.85887  Sterimol/L: 13.0674 
 
 Surface and Volume Properties
  Accessible surface: 453.473  Positive charged surface: 170.723  Negative charged surface: 282.751  Volume: 215.375
  Hydrophobic surface: 277.027  Hydrophilic surface: 176.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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