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PUBCHEM-ZINC02127408

 MMsINC code: MMs02874087
Type: Neutral
Formula: C16H11F3O3
SMILES:   FC(F)(F)c1ccccc1-c1ccc(cc1)CC(=O)C(O)=O
InChI:   InChI=1/C16H11F3O3/c17-16(18,19)13-4-2-1-3-12(13)11-7-5-10(6-8-11)9-14(20)15(21)22/h1-8H,9H2,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.6898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.255 g/mol  logS: -5.23003  SlogP: 3.88007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0567188  Sterimol/B1: 2.49637  Sterimol/B2: 2.72319  Sterimol/B3: 3.88335
  Sterimol/B4: 6.36264  Sterimol/L: 16.1244 
 
 Surface and Volume Properties
  Accessible surface: 497.464  Positive charged surface: 233.483  Negative charged surface: 260.815  Volume: 257.5
  Hydrophobic surface: 285.151  Hydrophilic surface: 212.313
 
 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


MMs02874088
PUBCHEM-ZINC02127408