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APOLLO-ZINC02574069

 MMsINC code: MMs00054841
Type: Neutral
Formula: C14H9F3O2
SMILES:   FC(F)(F)c1cc(ccc1)-c1cc(ccc1)C(O)=O
InChI:   InChI=1/C14H9F3O2/c15-14(16,17)12-6-2-4-10(8-12)9-3-1-5-11(7-9)13(18)19/h1-8H,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.218 g/mol  logS: -4.83721  SlogP: 4.3821  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00878168  Sterimol/B1: 2.55327  Sterimol/B2: 2.63695  Sterimol/B3: 2.64017
  Sterimol/B4: 6.87812  Sterimol/L: 14.453 
 
 Surface and Volume Properties
  Accessible surface: 449.957  Positive charged surface: 161.864  Negative charged surface: 277.022  Volume: 221.25
  Hydrophobic surface: 248.843  Hydrophilic surface: 201.114
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00054842
APOLLO-ZINC02574069