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PUBCHEM-ZINC00569938

 MMsINC code: MMs02706182
Type: Neutral
Formula: C13H6F6O3
SMILES:   FC(F)(F)c1cc(cc(c1)C(F)(F)F)-c1oc(cc1)C(O)=O
InChI:   InChI=1/C13H6F6O3/c14-12(15,16)7-3-6(4-8(5-7)13(17,18)19)9-1-2-10(22-9)11(20)21/h1-5H,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.0229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.176 g/mol  logS: -5.61413  SlogP: 5.3054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0184264  Sterimol/B1: 2.60486  Sterimol/B2: 2.63879  Sterimol/B3: 2.81722
  Sterimol/B4: 6.87845  Sterimol/L: 13.7733 
 
 Surface and Volume Properties
  Accessible surface: 475.498  Positive charged surface: 143.026  Negative charged surface: 332.472  Volume: 229.375
  Hydrophobic surface: 162.058  Hydrophilic surface: 313.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02706183
PUBCHEM-ZINC00569938