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ASINEX-ZINC01184862

 MMsINC code: MMs00230322
Type: Neutral
Formula: C16H10F4N2O3
SMILES:   Fc1ccc(Oc2c(n[nH]c2C(F)(F)F)-c2ccc(O)cc2O)cc1
InChI:   InChI=1/C16H10F4N2O3/c17-8-1-4-10(5-2-8)25-14-13(21-22-15(14)16(18,19)20)11-6-3-9(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)=81.6812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.259 g/mol  logS: -4.77936  SlogP: 4.7496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16154  Sterimol/B1: 2.67666  Sterimol/B2: 3.41617  Sterimol/B3: 5.28571
  Sterimol/B4: 7.55282  Sterimol/L: 12.0232 
 
 Surface and Volume Properties
  Accessible surface: 515.693  Positive charged surface: 245.869  Negative charged surface: 269.824  Volume: 275.75
  Hydrophobic surface: 276.642  Hydrophilic surface: 239.051
 
 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.