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CHEMDIV-ZINC00939003

 MMsINC code: MMs00859342
Type: Neutral
Formula: C20H13F3N2O3
SMILES:   FC(F)(F)C=1Oc2c(C(=O)C=1c1cn(nc1)-c1ccccc1)c(cc(O)c2)C
InChI:   InChI=1/C20H13F3N2O3/c1-11-7-14(26)8-15-16(11)18(27)17(19(28-15)20(21,22)23)12-9-24-25(10-12)13-5-3-2-4-6-13/h2-10,26H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.329 g/mol  logS: -5.90695  SlogP: 4.85492  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0558776  Sterimol/B1: 2.30253  Sterimol/B2: 2.99134  Sterimol/B3: 4.48227
  Sterimol/B4: 8.33177  Sterimol/L: 17.8869 
 
 Surface and Volume Properties
  Accessible surface: 583.204  Positive charged surface: 286.875  Negative charged surface: 296.33  Volume: 322.125
  Hydrophobic surface: 401.894  Hydrophilic surface: 181.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.