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PUBCHEM-ZINC00378185

 MMsINC code: MMs02667459
Type: Ionized
Formula: C19H23F3NO+
SMILES:   FC(F)(F)c1cc(ccc1)C(OCC[NH+](C)C)c1ccc(cc1)C
InChI:   InChI=1/C19H22F3NO/c1-14-7-9-15(10-8-14)18(24-12-11-23(2)3)16-5-4-6-17(13-16)19(20,21)22/h4-10,13,18H,11-12H2,1-3H3/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.4454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.393 g/mol  logS: -4.67295  SlogP: 3.67132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183512  Sterimol/B1: 2.6137  Sterimol/B2: 4.24876  Sterimol/B3: 4.45304
  Sterimol/B4: 10.4951  Sterimol/L: 13.9278 
 
 Surface and Volume Properties
  Accessible surface: 602.623  Positive charged surface: 377.351  Negative charged surface: 225.271  Volume: 330.625
  Hydrophobic surface: 454.368  Hydrophilic surface: 148.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs02667458
PUBCHEM-ZINC00378185