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PUBCHEM-ZINC06259175

 MMsINC code: MMs03644261
Type: Neutral
Formula: C20H20F3NO3
SMILES:   FC(F)(F)c1ccccc1C(N1CCCC1C(O)=O)c1cc(OC)ccc1
InChI:   InChI=1/C20H20F3NO3/c1-27-14-7-4-6-13(12-14)18(24-11-5-10-17(24)19(25)26)15-8-2-3-9-16(15)20(21,22)23/h2-4,6-9,12,17-18H,5,10-11H2,1H3,(H,25,26)/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.378 g/mol  logS: -4.67938  SlogP: 4.7594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.292181  Sterimol/B1: 3.37959  Sterimol/B2: 5.67034  Sterimol/B3: 5.78125
  Sterimol/B4: 6.19065  Sterimol/L: 13.0027 
 
 Surface and Volume Properties
  Accessible surface: 549.39  Positive charged surface: 353.533  Negative charged surface: 195.857  Volume: 331.625
  Hydrophobic surface: 425.571  Hydrophilic surface: 123.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.