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PUBCHEM-ZINC06928473

 MMsINC code: MMs03904583
Type: Neutral
Formula: C21H22F3NO3
SMILES:   FC(F)(F)c1ccccc1C(N1CCCCC1C(O)=O)c1ccccc1OC
InChI:   InChI=1/C21H22F3NO3/c1-28-18-12-5-3-9-15(18)19(25-13-7-6-11-17(25)20(26)27)14-8-2-4-10-16(14)21(22,23)24/h2-5,8-10,12,17,19H,6-7,11,13H2,1H3,(H,26,27)/t17-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.405 g/mol  logS: -4.88115  SlogP: 5.1495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.427268  Sterimol/B1: 2.52593  Sterimol/B2: 5.59017  Sterimol/B3: 6.03398
  Sterimol/B4: 6.67504  Sterimol/L: 11.6763 
 
 Surface and Volume Properties
  Accessible surface: 564.851  Positive charged surface: 348.305  Negative charged surface: 216.546  Volume: 345.25
  Hydrophobic surface: 432.932  Hydrophilic surface: 131.919
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.