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ENAMINE-ZINC00356161

 MMsINC code: MMs01228801
Type: Neutral
Formula: C16H9F2NO2
SMILES:   Fc1cc(ccc1)\C=C\1/N=C(OC/1=O)c1ccc(F)cc1
InChI:   InChI=1/C16H9F2NO2/c17-12-6-4-11(5-7-12)15-19-14(16(20)21-15)9-10-2-1-3-13(18)8-10/h1-9H/b14-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.0919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.249 g/mol  logS: -5.64697  SlogP: 3.3093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000477507  Sterimol/B1: 2.16782  Sterimol/B2: 2.21096  Sterimol/B3: 2.55724
  Sterimol/B4: 7.81805  Sterimol/L: 15.1169 
 
 Surface and Volume Properties
  Accessible surface: 487.809  Positive charged surface: 215.746  Negative charged surface: 272.063  Volume: 247.125
  Hydrophobic surface: 405.632  Hydrophilic surface: 82.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.