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APOLLO-ZINC00113455

 MMsINC code: MMs00042911
Type: Neutral
Formula: C13H9F3O4
SMILES:   FC(F)(F)c1oc(cc1C(O)=O)-c1ccc(OC)cc1
InChI:   InChI=1/C13H9F3O4/c1-19-8-4-2-7(3-5-8)10-6-9(12(17)18)11(20-10)13(14,15)16/h2-6H,1H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.8069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.205 g/mol  logS: -4.60796  SlogP: 3.9837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0106907  Sterimol/B1: 2.37415  Sterimol/B2: 2.81283  Sterimol/B3: 4.08849
  Sterimol/B4: 4.93612  Sterimol/L: 15.0406 
 
 Surface and Volume Properties
  Accessible surface: 470.872  Positive charged surface: 233.252  Negative charged surface: 237.619  Volume: 229
  Hydrophobic surface: 269.633  Hydrophilic surface: 201.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00042912
APOLLO-ZINC00113455