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FDA-ZINC03830842

 MMsINC code: MMs01726749
Type: Neutral
Formula: C17H20F6N2O3
SMILES:   FC(F)(F)COc1ccc(OCC(F)(F)F)cc1C(=O)NCC1NCCCC1
InChI:   InChI=1/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.0365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.346 g/mol  logS: -4.31884  SlogP: 4.2805  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0324173  Sterimol/B1: 2.90174  Sterimol/B2: 3.12237  Sterimol/B3: 6.33999
  Sterimol/B4: 7.72322  Sterimol/L: 14.8408 
 
 Surface and Volume Properties
  Accessible surface: 646.332  Positive charged surface: 340.637  Negative charged surface: 305.695  Volume: 333.375
  Hydrophobic surface: 371.525  Hydrophilic surface: 274.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01726750
FDA-ZINC03830842