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KEYORGANICS-ZINC01402223

 MMsINC code: MMs02107294
Type: Neutral
Formula: C17H13F3N2O2
SMILES:   FC(F)(F)c1cc(ccc1)COc1cc(O)c(cc1)-c1n[nH]cc1
InChI:   InChI=1/C17H13F3N2O2/c18-17(19,20)12-3-1-2-11(8-12)10-24-13-4-5-14(16(23)9-13)15-6-7-21-22-15/h1-9,23H,10H2,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.8739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.297 g/mol  logS: -4.72898  SlogP: 4.958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623126  Sterimol/B1: 2.44136  Sterimol/B2: 3.87183  Sterimol/B3: 4.08537
  Sterimol/B4: 6.05105  Sterimol/L: 17.904 
 
 Surface and Volume Properties
  Accessible surface: 562.081  Positive charged surface: 264.561  Negative charged surface: 297.52  Volume: 286.125
  Hydrophobic surface: 320.307  Hydrophilic surface: 241.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.