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IBS-ZINC02139627

 MMsINC code: MMs01794584
Type: Ionized
Formula: C15H18F3NO4
SMILES:   FC(F)(F)C([O-])CC1[NH+](CCc2c1c(OC)c1OCOc1c2)C
InChI:   InChI=1/C15H17F3NO4/c1-19-4-3-8-5-10-13(23-7-22-10)14(21-2)12(8)9(19)6-11(20)15(16,17)18/h5,9,11H,3-4,6-7H2,1-2H3/q-1/p+1/t9-,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.8007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.306 g/mol  logS: -2.57503  SlogP: 1.80267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.275386  Sterimol/B1: 2.43306  Sterimol/B2: 4.17469  Sterimol/B3: 5.67925
  Sterimol/B4: 6.50939  Sterimol/L: 12.6173 
 
 Surface and Volume Properties
  Accessible surface: 507.986  Positive charged surface: 347.601  Negative charged surface: 160.386  Volume: 279.75
  Hydrophobic surface: 324.143  Hydrophilic surface: 183.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 1  Basic groups: 1
  Chiral centers: 2
 
 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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Parent related molecule:


MMs01794583
IBS-ZINC02139627