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PUBCHEM-ZINC05913450

 MMsINC code: MMs03442058
Type: Neutral
Formula: C14H16F3NO4
SMILES:   FC(F)(F)C(O)(CC(=O)N(Cc1ccccc1)C)C(OC)=O
InChI:   InChI=1/C14H16F3NO4/c1-18(9-10-6-4-3-5-7-10)11(19)8-13(21,12(20)22-2)14(15,16)17/h3-7,21H,8-9H2,1-2H3/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.6449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.279 g/mol  logS: -2.59556  SlogP: 2.1878  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.156231  Sterimol/B1: 1.969  Sterimol/B2: 3.02283  Sterimol/B3: 5.02726
  Sterimol/B4: 6.84841  Sterimol/L: 13.8629 
 
 Surface and Volume Properties
  Accessible surface: 516.752  Positive charged surface: 303.876  Negative charged surface: 212.876  Volume: 272
  Hydrophobic surface: 357.352  Hydrophilic surface: 159.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.