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PUBCHEM-ZINC03748649

 MMsINC code: MMs03069091
Type: Neutral
Formula: C10H6F3NO2
SMILES:   FC(F)(F)c1c2[nH]c(cc2ccc1)C(O)=O
InChI:   InChI=1/C10H6F3NO2/c11-10(12,13)6-3-1-2-5-4-7(9(15)16)14-8(5)6/h1-4,14H,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.3676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.157 g/mol  logS: -2.85365  SlogP: 3.1964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0191185  Sterimol/B1: 2.63711  Sterimol/B2: 2.63902  Sterimol/B3: 3.09148
  Sterimol/B4: 5.7713  Sterimol/L: 11.2848 
 
 Surface and Volume Properties
  Accessible surface: 382.6  Positive charged surface: 144.083  Negative charged surface: 232.132  Volume: 175.75
  Hydrophobic surface: 164.993  Hydrophilic surface: 217.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03069092
PUBCHEM-ZINC03748649