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PUBCHEM-ZINC06482424

 MMsINC code: MMs03758771
Type: Ionized
Formula: C18H24F2NO2+
SMILES:   Fc1ccc(cc1)C1CC2[NH+](C(CC2)C1C(OC)=O)CCCF
InChI:   InChI=1/C18H23F2NO2/c1-23-18(22)17-15(12-3-5-13(20)6-4-12)11-14-7-8-16(17)21(14)10-2-9-19/h3-6,14-17H,2,7-11H2,1H3/p+1/t14-,15-,16+,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.7051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.391 g/mol  logS: -3.05605  SlogP: 1.8777  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.150937  Sterimol/B1: 2.45258  Sterimol/B2: 3.06063  Sterimol/B3: 4.64339
  Sterimol/B4: 7.8071  Sterimol/L: 15.3442 
 
 Surface and Volume Properties
  Accessible surface: 547.131  Positive charged surface: 383.411  Negative charged surface: 163.72  Volume: 310.125
  Hydrophobic surface: 473.854  Hydrophilic surface: 73.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs03758770
PUBCHEM-ZINC06482424