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ENAMINE-ZINC03218948

 MMsINC code: MMs01312103
Type: Neutral
Formula: C16H20F3NO3
SMILES:   FC(F)(F)C1(OCCO1)CC(=O)Nc1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C16H20F3NO3/c1-14(2,3)11-4-6-12(7-5-11)20-13(21)10-15(16(17,18)19)22-8-9-23-15/h4-7H,8-10H2,1-3H3,(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.334 g/mol  logS: -5.06154  SlogP: 4.038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0700589  Sterimol/B1: 2.43603  Sterimol/B2: 2.67378  Sterimol/B3: 5.24139
  Sterimol/B4: 5.73173  Sterimol/L: 16.446 
 
 Surface and Volume Properties
  Accessible surface: 545.146  Positive charged surface: 339.247  Negative charged surface: 205.898  Volume: 291.625
  Hydrophobic surface: 367.713  Hydrophilic surface: 177.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.