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ENAMINE-ZINC03508676

 MMsINC code: MMs01481405
Type: Neutral
Formula: C16H13F3N2O5
SMILES:   FC(F)(F)CNC(=O)COC(=O)c1cc2c(cc1)C(=O)N(CC=C)C2=O
InChI:   InChI=1/C16H13F3N2O5/c1-2-5-21-13(23)10-4-3-9(6-11(10)14(21)24)15(25)26-7-12(22)20-8-16(17,18)19/h2-4,6H,1,5,7-8H2,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.4684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.283 g/mol  logS: -4.06825  SlogP: 1.7238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0175931  Sterimol/B1: 2.47394  Sterimol/B2: 2.85966  Sterimol/B3: 3.74479
  Sterimol/B4: 5.34008  Sterimol/L: 20.6482 
 
 Surface and Volume Properties
  Accessible surface: 605.953  Positive charged surface: 296.7  Negative charged surface: 309.253  Volume: 302.125
  Hydrophobic surface: 274.404  Hydrophilic surface: 331.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.