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IBS-ZINC05151179

 MMsINC code: MMs01924757
Type: Neutral
Formula: C22H23F2NO2
SMILES:   Fc1cc(ccc1)C(=O)N1CCC2(O)C(CCCC2)C1c1ccc(F)cc1
InChI:   InChI=1/C22H23F2NO2/c23-17-9-7-15(8-10-17)20-19-6-1-2-11-22(19,27)12-13-25(20)21(26)16-4-3-5-18(24)14-16/h3-5,7-10,14,19-20,27H,1-2,6,11-13H2/t19-,20-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.427 g/mol  logS: -5.27665  SlogP: 4.5688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140191  Sterimol/B1: 2.66453  Sterimol/B2: 4.97925  Sterimol/B3: 4.98654
  Sterimol/B4: 7.44701  Sterimol/L: 14.5768 
 
 Surface and Volume Properties
  Accessible surface: 572.81  Positive charged surface: 353.384  Negative charged surface: 219.426  Volume: 341.25
  Hydrophobic surface: 535.377  Hydrophilic surface: 37.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.