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IBS-ZINC00485766

MMsINC code: MMs01736810

Type: Neutral
Formula: C16H21F3NO4+
SMILES:   FC(F)(F)C(O)CC1[N+](CCc2c1c(OC)c1OCOc1c2)(C)C
InChI:   InChI=1/C16H21F3NO4/c1-20(2)5-4-9-6-11-14(24-8-23-11)15(22-3)13(9)10(20)7-12(21)16(17,18)19/h6,10,12,21H,4-5,7-8H2,1-3H3/q+1/t10-,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=187.241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.341 g/mol  logS: -2.39752  SlogP: 2.92617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167218  Sterimol/B1: 2.46075  Sterimol/B2: 3.13732  Sterimol/B3: 4.86267
  Sterimol/B4: 6.96293  Sterimol/L: 13.2288 
 
 Surface and Volume Properties
  Accessible surface: 495.418  Positive charged surface: 335.368  Negative charged surface: 160.05  Volume: 293.5
  Hydrophobic surface: 292.822  Hydrophilic surface: 202.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.