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PUBCHEM-ZINC05211757

 MMsINC code: MMs03224411
Type: Neutral
Formula: C17H19F2NO2
SMILES:   Fc1cccc(F)c1C(O\N=C/1\CC(CCC\1=C(C)C)C)=O
InChI:   InChI=1/C17H19F2NO2/c1-10(2)12-8-7-11(3)9-15(12)20-22-17(21)16-13(18)5-4-6-14(16)19/h4-6,11H,7-9H2,1-3H3/b20-15+/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.0729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.34 g/mol  logS: -5.11459  SlogP: 4.634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0826858  Sterimol/B1: 2.16423  Sterimol/B2: 2.89114  Sterimol/B3: 4.54228
  Sterimol/B4: 8.65697  Sterimol/L: 14.8464 
 
 Surface and Volume Properties
  Accessible surface: 556.183  Positive charged surface: 325.145  Negative charged surface: 231.038  Volume: 287.75
  Hydrophobic surface: 497.506  Hydrophilic surface: 58.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.