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PUBCHEM-ZINC06200248

 MMsINC code: MMs03607670
Type: Neutral
Formula: C20H20F3NO3
SMILES:   FC(F)(F)c1ccc(cc1)C(N1CCCC1C(O)=O)c1cc(OC)ccc1
InChI:   InChI=1/C20H20F3NO3/c1-27-16-5-2-4-14(12-16)18(24-11-3-6-17(24)19(25)26)13-7-9-15(10-8-13)20(21,22)23/h2,4-5,7-10,12,17-18H,3,6,11H2,1H3,(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)=128.473 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: 0.192792  Sterimol/B1: 3.0803  Sterimol/B2: 4.15896  Sterimol/B3: 5.27114
  Sterimol/B4: 8.28478  Sterimol/L: 14.4841 
 
 Surface and Volume Properties
  Accessible surface: 578.622  Positive charged surface: 342.68  Negative charged surface: 235.942  Volume: 331.875
  Hydrophobic surface: 408.218  Hydrophilic surface: 170.404
 
 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.