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PUBCHEM-ZINC01009626

 MMsINC code: MMs02756083
Type: Neutral
Formula: C16H20F3N3O4
SMILES:   FC(F)(F)C1(O)NC(=O)NC(C1C(OCC)=O)c1ccc(N(C)C)cc1
InChI:   InChI=1/C16H20F3N3O4/c1-4-26-13(23)11-12(9-5-7-10(8-6-9)22(2)3)20-14(24)21-15(11,25)16(17,18)19/h5-8,11-12,25H,4H2,1-3H3,(H2,20,21,24)/t11-,12+,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.5394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.347 g/mol  logS: -2.87675  SlogP: 2.0521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126336  Sterimol/B1: 2.47605  Sterimol/B2: 2.69485  Sterimol/B3: 4.76125
  Sterimol/B4: 10.2  Sterimol/L: 14.7994 
 
 Surface and Volume Properties
  Accessible surface: 573.88  Positive charged surface: 374.923  Negative charged surface: 198.957  Volume: 316.25
  Hydrophobic surface: 335.99  Hydrophilic surface: 237.89
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.