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ENAMINE-ZINC03360642

 MMsINC code: MMs01395679
Type: Neutral
Formula: C22H22F3NO2
SMILES:   FC(F)(F)c1ccc(cc1)CCNCC(O)COc1cc2c(cc1)cccc2
InChI:   InChI=1/C22H22F3NO2/c23-22(24,25)19-8-5-16(6-9-19)11-12-26-14-20(27)15-28-21-10-7-17-3-1-2-4-18(17)13-21/h1-10,13,20,26-27H,11-12,14-15H2/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.417 g/mol  logS: -5.76346  SlogP: 4.74207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0225794  Sterimol/B1: 3.20981  Sterimol/B2: 3.56368  Sterimol/B3: 3.73863
  Sterimol/B4: 5.06002  Sterimol/L: 23.1878 
 
 Surface and Volume Properties
  Accessible surface: 691.872  Positive charged surface: 362.68  Negative charged surface: 318.121  Volume: 363.625
  Hydrophobic surface: 524.663  Hydrophilic surface: 167.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01395680
ENAMINE-ZINC03360642