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PUBCHEM-ZINC01853813

 MMsINC code: MMs02827286
Type: Neutral
Formula: C8H10F3NO3
SMILES:   FC(F)(F)C(=O)NC1CC(OC1=O)(C)C
InChI:   InChI=1/C8H10F3NO3/c1-7(2)3-4(5(13)15-7)12-6(14)8(9,10)11/h4H,3H2,1-2H3,(H,12,14)/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.0616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.166 g/mol  logS: -2.2593  SlogP: 1.1789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117484  Sterimol/B1: 1.98848  Sterimol/B2: 3.00587  Sterimol/B3: 3.58355
  Sterimol/B4: 5.6655  Sterimol/L: 11.8475 
 
 Surface and Volume Properties
  Accessible surface: 386.833  Positive charged surface: 164.259  Negative charged surface: 222.573  Volume: 174.5
  Hydrophobic surface: 142.157  Hydrophilic surface: 244.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.