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CHEMBRIDGE-ZINC02870398

 MMsINC code: MMs00730118
Type: Ionized
Formula: C17H19FNO3-
SMILES:   Fc1ccc(cc1)-c1n(CCCOC)c(cc1)CCC(=O)[O-]
InChI:   InChI=1/C17H20FNO3/c1-22-12-2-11-19-15(8-10-17(20)21)7-9-16(19)13-3-5-14(18)6-4-13/h3-7,9H,2,8,10-12H2,1H3,(H,20,21)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.4052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.341 g/mol  logS: -3.08284  SlogP: 2.27957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118442  Sterimol/B1: 2.1355  Sterimol/B2: 3.37936  Sterimol/B3: 3.3982
  Sterimol/B4: 10.4622  Sterimol/L: 15.1495 
 
 Surface and Volume Properties
  Accessible surface: 559.063  Positive charged surface: 349.077  Negative charged surface: 209.986  Volume: 295.75
  Hydrophobic surface: 450.765  Hydrophilic surface: 108.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs00730117
CHEMBRIDGE-ZINC02870398