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IBS-ZINC06669439

 MMsINC code: MMs01964785
Type: Neutral
Formula: C20H18F3NO5
SMILES:   FC(F)(F)c1noc(c1-c1cc(OC)c(OC)cc1)-c1ccc(OCC)cc1O
InChI:   InChI=1/C20H18F3NO5/c1-4-28-12-6-7-13(14(25)10-12)18-17(19(24-29-18)20(21,22)23)11-5-8-15(26-2)16(9-11)27-3/h5-10,25H,4H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.36 g/mol  logS: -6.17866  SlogP: 5.4604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140598  Sterimol/B1: 4.35552  Sterimol/B2: 4.43122  Sterimol/B3: 5.46433
  Sterimol/B4: 7.47727  Sterimol/L: 14.5373 
 
 Surface and Volume Properties
  Accessible surface: 630.861  Positive charged surface: 398.957  Negative charged surface: 231.904  Volume: 343.75
  Hydrophobic surface: 427.407  Hydrophilic surface: 203.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.