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ENAMINE-ZINC03360605

 MMsINC code: MMs01395652
Type: Neutral
Formula: C22H22F3NO2
SMILES:   FC(F)(F)c1ccc(cc1)CCNCC(O)COc1c2c(ccc1)cccc2
InChI:   InChI=1/C22H22F3NO2/c23-22(24,25)18-10-8-16(9-11-18)12-13-26-14-19(27)15-28-21-7-3-5-17-4-1-2-6-20(17)21/h1-11,19,26-27H,12-15H2/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.084 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: 0.0247302  Sterimol/B1: 3.38212  Sterimol/B2: 3.50295  Sterimol/B3: 3.81167
  Sterimol/B4: 6.41167  Sterimol/L: 22.3166 
 
 Surface and Volume Properties
  Accessible surface: 688.106  Positive charged surface: 361.629  Negative charged surface: 315.406  Volume: 362.375
  Hydrophobic surface: 523.284  Hydrophilic surface: 164.822
 
 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


MMs01395653
ENAMINE-ZINC03360605