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PUBCHEM-ZINC03640240

 MMsINC code: MMs03030949
Type: Ionized
Formula: C19H23F3NO+
SMILES:   FC(F)(F)c1ccc(cc1)C(OC(C[NH+](C)C)C)c1ccccc1
InChI:   InChI=1/C19H22F3NO/c1-14(13-23(2)3)24-18(15-7-5-4-6-8-15)16-9-11-17(12-10-16)19(20,21)22/h4-12,14,18H,13H2,1-3H3/p+1/t14-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.8633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.393 g/mol  logS: -4.52624  SlogP: 3.7514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216214  Sterimol/B1: 2.12817  Sterimol/B2: 2.29023  Sterimol/B3: 6.43964
  Sterimol/B4: 8.74885  Sterimol/L: 14.3546 
 
 Surface and Volume Properties
  Accessible surface: 574.878  Positive charged surface: 350.848  Negative charged surface: 224.03  Volume: 330.625
  Hydrophobic surface: 417.047  Hydrophilic surface: 157.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs03030948
PUBCHEM-ZINC03640240