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ENAMINE-ZINC06652558

 MMsINC code: MMs01693058
Type: Neutral
Formula: C18H20F3N2O3+
SMILES:   FC(F)(F)Oc1ccc(cc1)C(=O)NCC([NH+]1CCCC1)c1occc1
InChI:   InChI=1/C18H19F3N2O3/c19-18(20,21)26-14-7-5-13(6-8-14)17(24)22-12-15(16-4-3-11-25-16)23-9-1-2-10-23/h3-8,11,15H,1-2,9-10,12H2,(H,22,24)/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.9423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.363 g/mol  logS: -4.66569  SlogP: 2.8434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0642129  Sterimol/B1: 2.097  Sterimol/B2: 3.17797  Sterimol/B3: 3.95812
  Sterimol/B4: 7.44493  Sterimol/L: 17.7721 
 
 Surface and Volume Properties
  Accessible surface: 594.13  Positive charged surface: 339.193  Negative charged surface: 254.936  Volume: 325.375
  Hydrophobic surface: 437.091  Hydrophilic surface: 157.039
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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


MMs01693059
ENAMINE-ZINC06652558