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NIH-ZINC04399981

 MMsINC code: MMs02535335
Type: Neutral
Formula: C17H23F3N2O4
SMILES:   FC(F)(F)C(=O)N(C(C(=O)NC1CCCCC1)c1occc1)CCOC
InChI:   InChI=1/C17H23F3N2O4/c1-25-11-9-22(16(24)17(18,19)20)14(13-8-5-10-26-13)15(23)21-12-6-3-2-4-7-12/h5,8,10,12,14H,2-4,6-7,9,11H2,1H3,(H,21,23)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.375 g/mol  logS: -4.04593  SlogP: 3.3223  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201687  Sterimol/B1: 2.11997  Sterimol/B2: 3.37804  Sterimol/B3: 6.02534
  Sterimol/B4: 10.3183  Sterimol/L: 13.9531 
 
 Surface and Volume Properties
  Accessible surface: 591.187  Positive charged surface: 382.853  Negative charged surface: 208.333  Volume: 331.75
  Hydrophobic surface: 472.888  Hydrophilic surface: 118.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.