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IBS-ZINC01278307

 MMsINC code: MMs01765751
Type: Neutral
Formula: C19H16F3NO3
SMILES:   FC(F)(F)c1noc(c1-c1ccccc1)-c1cc(CC)c(OC)cc1O
InChI:   InChI=1/C19H16F3NO3/c1-3-11-9-13(14(24)10-15(11)25-2)17-16(12-7-5-4-6-8-12)18(23-26-17)19(20,21)22/h4-10,24H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.335 g/mol  logS: -6.42638  SlogP: 5.61547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177518  Sterimol/B1: 2.22801  Sterimol/B2: 3.31664  Sterimol/B3: 6.8852
  Sterimol/B4: 7.22405  Sterimol/L: 14.3606 
 
 Surface and Volume Properties
  Accessible surface: 574.107  Positive charged surface: 324.331  Negative charged surface: 249.776  Volume: 314.375
  Hydrophobic surface: 387.817  Hydrophilic surface: 186.29
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.