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IBS-ZINC02139627

 MMsINC code: MMs01794583
Type: Neutral
Formula: C15H18F3NO4
SMILES:   FC(F)(F)C(O)CC1N(CCc2c1c(OC)c1OCOc1c2)C
InChI:   InChI=1/C15H18F3NO4/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/h5,9,11,20H,3-4,6-7H2,1-2H3/t9-,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.306 g/mol  logS: -2.5279  SlogP: 2.78157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.294627  Sterimol/B1: 3.88706  Sterimol/B2: 4.6245  Sterimol/B3: 5.04723
  Sterimol/B4: 5.81544  Sterimol/L: 12.8884 
 
 Surface and Volume Properties
  Accessible surface: 493.454  Positive charged surface: 335.8  Negative charged surface: 157.654  Volume: 278.625
  Hydrophobic surface: 322.885  Hydrophilic surface: 170.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs01794584
IBS-ZINC02139627