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PUBCHEM-ZINC03748669

 MMsINC code: MMs03069103
Type: Neutral
Formula: C10H6F3NO2
SMILES:   FC(F)(F)c1c2cc([nH]c2ccc1)C(O)=O
InChI:   InChI=1/C10H6F3NO2/c11-10(12,13)6-2-1-3-7-5(6)4-8(14-7)9(15)16/h1-4,14H,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.1479 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: 0.0184036  Sterimol/B1: 2.63688  Sterimol/B2: 2.63925  Sterimol/B3: 2.85913
  Sterimol/B4: 5.90833  Sterimol/L: 11.6731 
 
 Surface and Volume Properties
  Accessible surface: 379.372  Positive charged surface: 146.368  Negative charged surface: 228.282  Volume: 174.375
  Hydrophobic surface: 153.992  Hydrophilic surface: 225.38
 
 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


MMs03069104
PUBCHEM-ZINC03748669