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PUBCHEM-ZINC03744455

 MMsINC code: MMs03067836
Type: Neutral
Formula: C21H22F3NO3
SMILES:   FC(F)(F)c1cc(ccc1)C(N1CCC(CC1)C(O)=O)c1ccccc1OC
InChI:   InChI=1/C21H22F3NO3/c1-28-18-8-3-2-7-17(18)19(25-11-9-14(10-12-25)20(26)27)15-5-4-6-16(13-15)21(22,23)24/h2-8,13-14,19H,9-12H2,1H3,(H,26,27)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.8121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.405 g/mol  logS: -4.43586  SlogP: 5.007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194766  Sterimol/B1: 2.33477  Sterimol/B2: 4.05595  Sterimol/B3: 6.46997
  Sterimol/B4: 8.28078  Sterimol/L: 14.4423 
 
 Surface and Volume Properties
  Accessible surface: 607.269  Positive charged surface: 361.882  Negative charged surface: 245.386  Volume: 352.25
  Hydrophobic surface: 416.641  Hydrophilic surface: 190.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.