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AURORAFEINCHEMIE-ZINC01732851

 MMsINC code: MMs00448889
Type: Ionized
Formula: C7H9F3NO3-
SMILES:   FC(F)(F)C(=O)NC(C(C)C)C(=O)[O-]
InChI:   InChI=1/C7H10F3NO3/c1-3(2)4(5(12)13)11-6(14)7(8,9)10/h3-4H,1-2H3,(H,11,14)(H,12,13)/p-1/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.147 g/mol  logS: -1.83314  SlogP: -0.1407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.2323  Sterimol/B1: 1.99087  Sterimol/B2: 2.51588  Sterimol/B3: 4.7765
  Sterimol/B4: 4.9545  Sterimol/L: 10.5317 
 
 Surface and Volume Properties
  Accessible surface: 367.582  Positive charged surface: 146.046  Negative charged surface: 221.536  Volume: 163.5
  Hydrophobic surface: 112.777  Hydrophilic surface: 254.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs00448888
AURORAFEINCHEMIE-ZINC01732851