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PUBCHEM-ZINC06482566

 MMsINC code: MMs03758943
Type: Ionized
Formula: C17H23FNO2+
SMILES:   FCC[NH+]1C2CCC1CC(C2C(OC)=O)c1ccccc1
InChI:   InChI=1/C17H22FNO2/c1-21-17(20)16-14(12-5-3-2-4-6-12)11-13-7-8-15(16)19(13)10-9-18/h2-6,13-16H,7-11H2,1H3/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)=56.7336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.374 g/mol  logS: -2.5593  SlogP: 1.3485  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.219035  Sterimol/B1: 2.3847  Sterimol/B2: 3.80282  Sterimol/B3: 3.9685
  Sterimol/B4: 9.15752  Sterimol/L: 14.2741 
 
 Surface and Volume Properties
  Accessible surface: 516.409  Positive charged surface: 364.21  Negative charged surface: 152.199  Volume: 290.875
  Hydrophobic surface: 452.317  Hydrophilic surface: 64.092
 
 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:


MMs03758942
PUBCHEM-ZINC06482566