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PUBCHEM-ZINC03742527

 MMsINC code: MMs03067438
Type: Neutral
Formula: C16H11F2NO2
SMILES:   Fc1c2[nH]c(-c3ccc(F)cc3)c(c2ccc1)CC(O)=O
InChI:   InChI=1/C16H11F2NO2/c17-10-6-4-9(5-7-10)15-12(8-14(20)21)11-2-1-3-13(18)16(11)19-15/h1-7,19H,8H2,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.4993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.265 g/mol  logS: -4.69079  SlogP: 3.74017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0951132  Sterimol/B1: 3.12494  Sterimol/B2: 3.86115  Sterimol/B3: 4.93343
  Sterimol/B4: 5.41801  Sterimol/L: 14.0723 
 
 Surface and Volume Properties
  Accessible surface: 477.489  Positive charged surface: 235.355  Negative charged surface: 237.948  Volume: 251
  Hydrophobic surface: 371.296  Hydrophilic surface: 106.193
 
 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


MMs03067439
PUBCHEM-ZINC03742527