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PUBCHEM-ZINC06616684

 MMsINC code: MMs03821949
Type: Neutral
Formula: C18H19FN2O2
SMILES:   Fc1cc(ccc1)C(N1CCCCC1C(O)=O)c1ncccc1
InChI:   InChI=1/C18H19FN2O2/c19-14-7-5-6-13(12-14)17(15-8-1-3-10-20-15)21-11-4-2-9-16(21)18(22)23/h1,3,5-8,10,12,16-17H,2,4,9,11H2,(H,22,23)/t16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.06 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.36 g/mol  logS: -2.96398  SlogP: 3.3447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.467072  Sterimol/B1: 2.68946  Sterimol/B2: 4.96733  Sterimol/B3: 5.01106
  Sterimol/B4: 8.21684  Sterimol/L: 12.0013 
 
 Surface and Volume Properties
  Accessible surface: 528.287  Positive charged surface: 329.494  Negative charged surface: 198.794  Volume: 296.75
  Hydrophobic surface: 452.189  Hydrophilic surface: 76.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Ions/Tautomers related molecules: no related molecules available.