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PUBCHEM-ZINC01995587

 MMsINC code: MMs02838763
Type: Ionized
Formula: C19H20F4NO2+
SMILES:   Fc1ccc(cc1)C(OCC[NH2+]C(Cc1cc(ccc1)C(F)(F)F)C)=O
InChI:   InChI=1/C19H19F4NO2/c1-13(11-14-3-2-4-16(12-14)19(21,22)23)24-9-10-26-18(25)15-5-7-17(20)8-6-15/h2-8,12-13,24H,9-11H2,1H3/p+1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.5747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.366 g/mol  logS: -5.01727  SlogP: 3.50737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164981  Sterimol/B1: 2.18263  Sterimol/B2: 2.77004  Sterimol/B3: 5.73168
  Sterimol/B4: 9.26206  Sterimol/L: 15.5382 
 
 Surface and Volume Properties
  Accessible surface: 625.382  Positive charged surface: 318.19  Negative charged surface: 307.192  Volume: 332.75
  Hydrophobic surface: 456.757  Hydrophilic surface: 168.625
 
 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:


MMs02838762
PUBCHEM-ZINC01995587