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KEYORGANICS-ZINC02555735

 MMsINC code: MMs02110633
Type: Neutral
Formula: C15H16F3NO4
SMILES:   FC(F)(F)c1ccc(NC=C(C(OCC)=O)C(OCC)=O)cc1
InChI:   InChI=1/C15H16F3NO4/c1-3-22-13(20)12(14(21)23-4-2)9-19-11-7-5-10(6-8-11)15(16,17)18/h5-9,19H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.1493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.29 g/mol  logS: -3.99081  SlogP: 3.4389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0129235  Sterimol/B1: 2.39701  Sterimol/B2: 2.51094  Sterimol/B3: 2.8618
  Sterimol/B4: 7.20478  Sterimol/L: 16.5732 
 
 Surface and Volume Properties
  Accessible surface: 566.526  Positive charged surface: 304.291  Negative charged surface: 262.235  Volume: 283.625
  Hydrophobic surface: 350.143  Hydrophilic surface: 216.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.