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CHEMDIV-ZINC03904959

 MMsINC code: MMs00918843
Type: Ionized
Formula: C17H25FNO2+
SMILES:   Fc1ccccc1C(OC(C[NH+]1C(CCCC1C)C)C)=O
InChI:   InChI=1/C17H24FNO2/c1-12-7-6-8-13(2)19(12)11-14(3)21-17(20)15-9-4-5-10-16(15)18/h4-5,9-10,12-14H,6-8,11H2,1-3H3/p+1/t12-,13+,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.3679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.39 g/mol  logS: -3.67087  SlogP: 2.2168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216211  Sterimol/B1: 3.45494  Sterimol/B2: 4.44815  Sterimol/B3: 5.35372
  Sterimol/B4: 6.06652  Sterimol/L: 13.5367 
 
 Surface and Volume Properties
  Accessible surface: 527.977  Positive charged surface: 353.349  Negative charged surface: 174.628  Volume: 302.75
  Hydrophobic surface: 445.716  Hydrophilic surface: 82.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs00918842
CHEMDIV-ZINC03904959