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CHEMBRIDGE-ZINC04019226

 MMsINC code: MMs00759557
Type: Ionized
Formula: C19H24ClFNO3+
SMILES:   Clc1cc(cc(OC)c1OCc1ccc(F)cc1)C[NH2+]C(CO)(C)C
InChI:   InChI=1/C19H23ClFNO3/c1-19(2,12-23)22-10-14-8-16(20)18(17(9-14)24-3)25-11-13-4-6-15(21)7-5-13/h4-9,22-23H,10-12H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.8232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.856 g/mol  logS: -4.4508  SlogP: 3.4338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447053  Sterimol/B1: 2.49604  Sterimol/B2: 4.44756  Sterimol/B3: 5.26009
  Sterimol/B4: 5.32636  Sterimol/L: 18.9933 
 
 Surface and Volume Properties
  Accessible surface: 648.728  Positive charged surface: 418.98  Negative charged surface: 229.748  Volume: 351.625
  Hydrophobic surface: 540.817  Hydrophilic surface: 107.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs00759556
CHEMBRIDGE-ZINC04019226