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ENAMINE-ZINC03437779

 MMsINC code: MMs01441895
Type: Neutral
Formula: C18H12F3NO
SMILES:   FC(F)(F)C(=O)c1c(c2c(nc1C)cccc2)-c1ccccc1
InChI:   InChI=1/C18H12F3NO/c1-11-15(17(23)18(19,20)21)16(12-7-3-2-4-8-12)13-9-5-6-10-14(13)22-11/h2-10H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.294 g/mol  logS: -6.10109  SlogP: 5.37512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14407  Sterimol/B1: 2.04106  Sterimol/B2: 3.40192  Sterimol/B3: 3.61227
  Sterimol/B4: 8.94776  Sterimol/L: 12.4927 
 
 Surface and Volume Properties
  Accessible surface: 493.503  Positive charged surface: 230.53  Negative charged surface: 257.412  Volume: 275.5
  Hydrophobic surface: 372.032  Hydrophilic surface: 121.471
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.