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NCID-ZINC05810985

 MMsINC code: MMs02500485
Type: Neutral
Formula: C16H20F3NO2
SMILES:   FC(F)(F)c1ccc(cc1)\C=C(\N(CC)CC)/C(OCC)=O
InChI:   InChI=1/C16H20F3NO2/c1-4-20(5-2)14(15(21)22-6-3)11-12-7-9-13(10-8-12)16(17,18)19/h7-11H,4-6H2,1-3H3/b14-11-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.335 g/mol  logS: -4.27405  SlogP: 4.2627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135774  Sterimol/B1: 2.12889  Sterimol/B2: 2.22032  Sterimol/B3: 6.56862
  Sterimol/B4: 6.63495  Sterimol/L: 15.8884 
 
 Surface and Volume Properties
  Accessible surface: 539.29  Positive charged surface: 298.533  Negative charged surface: 240.756  Volume: 291.75
  Hydrophobic surface: 332.251  Hydrophilic surface: 207.039
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.