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ENAMINE-ZINC06113675

 MMsINC code: MMs01657742
Type: Neutral
Formula: C20H20FNO4
SMILES:   Fc1cc(OC)ccc1C(OCC(=O)NC1CCCc2c1cccc2)=O
InChI:   InChI=1/C20H20FNO4/c1-25-14-9-10-16(17(21)11-14)20(24)26-12-19(23)22-18-8-4-6-13-5-2-3-7-15(13)18/h2-3,5,7,9-11,18H,4,6,8,12H2,1H3,(H,22,23)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.4389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.381 g/mol  logS: -4.9533  SlogP: 3.28037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381247  Sterimol/B1: 3.25568  Sterimol/B2: 3.97916  Sterimol/B3: 4.8526
  Sterimol/B4: 4.96785  Sterimol/L: 19.5017 
 
 Surface and Volume Properties
  Accessible surface: 621.53  Positive charged surface: 404.673  Negative charged surface: 216.857  Volume: 332.25
  Hydrophobic surface: 539.725  Hydrophilic surface: 81.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.