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PUBCHEM-ZINC03752846

 MMsINC code: MMs03070485
Type: Neutral
Formula: C16H11F2NO2
SMILES:   Fc1cc(F)ccc1-c1[nH]c2c(cccc2)c1CC(O)=O
InChI:   InChI=1/C16H11F2NO2/c17-9-5-6-11(13(18)7-9)16-12(8-15(20)21)10-3-1-2-4-14(10)19-16/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)=50.3371 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: 0.0833089  Sterimol/B1: 2.9503  Sterimol/B2: 3.33212  Sterimol/B3: 4.42399
  Sterimol/B4: 5.74694  Sterimol/L: 14.0658 
 
 Surface and Volume Properties
  Accessible surface: 481.606  Positive charged surface: 252.156  Negative charged surface: 225.839  Volume: 250.625
  Hydrophobic surface: 380.5  Hydrophilic surface: 101.106
 
 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


MMs03070486
PUBCHEM-ZINC03752846