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PUBCHEM-ZINC05635232

 MMsINC code: MMs03331106
Type: Neutral
Formula: C16H10F4N2O2
SMILES:   Fc1ccc(cc1)-c1c(n[nH]c1C(F)(F)F)-c1ccc(O)cc1O
InChI:   InChI=1/C16H10F4N2O2/c17-9-3-1-8(2-4-9)13-14(21-22-15(13)16(18,19)20)11-6-5-10(23)7-12(11)24/h1-7,23-24H,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.8943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.26 g/mol  logS: -5.42303  SlogP: 4.6243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140533  Sterimol/B1: 2.38223  Sterimol/B2: 4.69244  Sterimol/B3: 4.7908
  Sterimol/B4: 6.51461  Sterimol/L: 12.575 
 
 Surface and Volume Properties
  Accessible surface: 501.78  Positive charged surface: 241.588  Negative charged surface: 260.192  Volume: 269.125
  Hydrophobic surface: 261.343  Hydrophilic surface: 240.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: no related molecules available.