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PUBCHEM-ZINC03762077

 MMsINC code: MMs03073839
Type: Neutral
Formula: C20H21F3N2O2
SMILES:   FC(F)(F)c1cc(ccc1)C(N1CCC(CC1)C(O)=O)c1ncccc1C
InChI:   InChI=1/C20H21F3N2O2/c1-13-4-3-9-24-17(13)18(25-10-7-14(8-11-25)19(26)27)15-5-2-6-16(12-15)20(21,22)23/h2-6,9,12,14,18H,7-8,10-11H2,1H3,(H,26,27)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.8334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.394 g/mol  logS: -3.44073  SlogP: 4.70182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208471  Sterimol/B1: 2.03965  Sterimol/B2: 4.21622  Sterimol/B3: 6.49245
  Sterimol/B4: 7.5119  Sterimol/L: 14.6857 
 
 Surface and Volume Properties
  Accessible surface: 588.526  Positive charged surface: 332.746  Negative charged surface: 255.78  Volume: 339.625
  Hydrophobic surface: 395.088  Hydrophilic surface: 193.438
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.