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PUBCHEM-ZINC06258782

 MMsINC code: MMs03644112
Type: Neutral
Formula: C21H21F4NO3
SMILES:   Fc1cc(C(N2CCC(CC2)C(O)=O)c2ccccc2C(F)(F)F)c(OC)cc1
InChI:   InChI=1/C21H21F4NO3/c1-29-18-7-6-14(22)12-16(18)19(26-10-8-13(9-11-26)20(27)28)15-4-2-3-5-17(15)21(23,24)25/h2-7,12-13,19H,8-11H2,1H3,(H,27,28)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.9329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.395 g/mol  logS: -4.73084  SlogP: 5.1461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.261209  Sterimol/B1: 2.29566  Sterimol/B2: 4.44584  Sterimol/B3: 6.99645
  Sterimol/B4: 7.14505  Sterimol/L: 14.7866 
 
 Surface and Volume Properties
  Accessible surface: 593.264  Positive charged surface: 352.599  Negative charged surface: 240.665  Volume: 350.375
  Hydrophobic surface: 439.712  Hydrophilic surface: 153.552
 
 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.