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PUBCHEM-ZINC05432451

 MMsINC code: MMs03268358
Type: Ionized
Formula: C19H17F3NO3+
SMILES:   FC(F)(F)C=1OC=2C(C=CC(=O)C=2C[NH+](C)C)=C(O)C=1c1ccccc1
InChI:   InChI=1/C19H16F3NO3/c1-23(2)10-13-14(24)9-8-12-16(25)15(11-6-4-3-5-7-11)18(19(20,21)22)26-17(12)13/h3-9,25H,10H2,1-2H3/p+1

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Drug Similarity  
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Potential Energy
Epot(MMFF94)=60.6329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.343 g/mol  logS: -5.14226  SlogP: 2.7597  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0810091  Sterimol/B1: 2.68168  Sterimol/B2: 4.29471  Sterimol/B3: 4.8269
  Sterimol/B4: 6.06181  Sterimol/L: 15.4739 
 
 Surface and Volume Properties
  Accessible surface: 561.998  Positive charged surface: 339.72  Negative charged surface: 216.314  Volume: 319.875
  Hydrophobic surface: 370.773  Hydrophilic surface: 191.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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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MMs03268357
PUBCHEM-ZINC05432451