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ENAMINE-ZINC00096100

MMsINC code: MMs01223943

Type: Neutral
Formula: C16H12F3NO2
SMILES:   FC(F)(F)Oc1ccc(NC(=O)\C=C\c2ccccc2)cc1
InChI:   InChI=1/C16H12F3NO2/c17-16(18,19)22-14-9-7-13(8-10-14)20-15(21)11-6-12-4-2-1-3-5-12/h1-11H,(H,20,21)/b11-6+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=80.3662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.271 g/mol  logS: -5.05002  SlogP: 4.657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0121092  Sterimol/B1: 2.88631  Sterimol/B2: 3.08916  Sterimol/B3: 3.43185
  Sterimol/B4: 4.36584  Sterimol/L: 18.9459 
 
 Surface and Volume Properties
  Accessible surface: 534.523  Positive charged surface: 228.953  Negative charged surface: 305.57  Volume: 265
  Hydrophobic surface: 373.139  Hydrophilic surface: 161.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.