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OAKWOOD-ZINC04290245

 MMsINC code: MMs02550884
Type: Neutral
Formula: C9H5F3O3
SMILES:   FC(Oc1ccc(cc1)C(O)=O)=C(F)F
InChI:   InChI=1/C9H5F3O3/c10-7(11)8(12)15-6-3-1-5(2-4-6)9(13)14/h1-4H,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.4273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.13 g/mol  logS: -3.03304  SlogP: 3.0165  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401221  Sterimol/B1: 2.31766  Sterimol/B2: 2.47958  Sterimol/B3: 3.29309
  Sterimol/B4: 5.03903  Sterimol/L: 13.0251 
 
 Surface and Volume Properties
  Accessible surface: 379.546  Positive charged surface: 165.265  Negative charged surface: 214.28  Volume: 165
  Hydrophobic surface: 249.222  Hydrophilic surface: 130.324
 
 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


MMs02550885
OAKWOOD-ZINC04290245