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KEYORGANICS-ZINC01394143

 MMsINC code: MMs02101918
Type: Neutral
Formula: C18H12F3NO3
SMILES:   FC(F)(F)c1cc(ccc1)C(OCc1noc(c1)-c1ccccc1)=O
InChI:   InChI=1/C18H12F3NO3/c19-18(20,21)14-8-4-7-13(9-14)17(23)24-11-15-10-16(25-22-15)12-5-2-1-3-6-12/h1-10H,11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.292 g/mol  logS: -5.78551  SlogP: 5.2953  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00545773  Sterimol/B1: 2.63489  Sterimol/B2: 2.64124  Sterimol/B3: 2.91101
  Sterimol/B4: 6.82616  Sterimol/L: 18.0915 
 
 Surface and Volume Properties
  Accessible surface: 577.645  Positive charged surface: 241.677  Negative charged surface: 335.968  Volume: 293.5
  Hydrophobic surface: 399.842  Hydrophilic surface: 177.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.