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PUBCHEM-ZINC06482561

 MMsINC code: MMs03758936
Type: Ionized
Formula: C17H22FINO2+
SMILES:   Ic1ccc(cc1)C1CC2[NH+](C(CC2)C1C(OC)=O)CCF
InChI:   InChI=1/C17H21FINO2/c1-22-17(21)16-14(11-2-4-12(19)5-3-11)10-13-6-7-15(16)20(13)9-8-18/h2-5,13-16H,6-10H2,1H3/p+1/t13-,14-,15+,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.27 g/mol  logS: -3.55082  SlogP: 1.9531  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.211257  Sterimol/B1: 2.38484  Sterimol/B2: 3.78392  Sterimol/B3: 3.99637
  Sterimol/B4: 9.15839  Sterimol/L: 16.1043 
 
 Surface and Volume Properties
  Accessible surface: 564.255  Positive charged surface: 339.222  Negative charged surface: 225.033  Volume: 322.5
  Hydrophobic surface: 500.205  Hydrophilic surface: 64.05
 
 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:


MMs03758935
PUBCHEM-ZINC06482561