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PUBCHEM-ZINC06646717

 MMsINC code: MMs03833893
Type: Neutral
Formula: C21H22F3NO3
SMILES:   FC(F)(F)c1ccccc1C(N1CCCCC1C(O)=O)c1ccc(OC)cc1
InChI:   InChI=1/C21H22F3NO3/c1-28-15-11-9-14(10-12-15)19(25-13-5-4-8-18(25)20(26)27)16-6-2-3-7-17(16)21(22,23)24/h2-3,6-7,9-12,18-19H,4-5,8,13H2,1H3,(H,26,27)/t18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.13 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: 0.324243  Sterimol/B1: 3.45988  Sterimol/B2: 4.43403  Sterimol/B3: 5.29137
  Sterimol/B4: 6.81625  Sterimol/L: 14.2639 
 
 Surface and Volume Properties
  Accessible surface: 570.794  Positive charged surface: 350.881  Negative charged surface: 219.913  Volume: 344.375
  Hydrophobic surface: 424.782  Hydrophilic surface: 146.012
 
 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


MMs03833894
PUBCHEM-ZINC06646717