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PUBCHEM-ZINC06482427

 MMsINC code: MMs03758773
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)=66.7308 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: 0.192541  Sterimol/B1: 2.44431  Sterimol/B2: 3.10799  Sterimol/B3: 4.57868
  Sterimol/B4: 8.49193  Sterimol/L: 15.8981 
 
 Surface and Volume Properties
  Accessible surface: 558.127  Positive charged surface: 338.153  Negative charged surface: 219.975  Volume: 322.125
  Hydrophobic surface: 483.759  Hydrophilic surface: 74.368
 
 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:


MMs03758772
PUBCHEM-ZINC06482427