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PUBCHEM-ZINC03766484

 MMsINC code: MMs03074925
Type: Tautomer
Formula: C22H23FN2O5
SMILES:   Fc1ccccc1C\1N(CCNCCO)C(=O)C(=O)/C/1=C(/O)\c1ccc(OC)cc1
InChI:   InChI=1/C22H23FN2O5/c1-30-15-8-6-14(7-9-15)20(27)18-19(16-4-2-3-5-17(16)23)25(22(29)21(18)28)12-10-24-11-13-26/h2-9,19,24,26-27H,10-13H2,1H3/b20-18-/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.433 g/mol  logS: -3.77236  SlogP: 1.9334  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.116474  Sterimol/B1: 2.34084  Sterimol/B2: 3.92463  Sterimol/B3: 5.36059
  Sterimol/B4: 9.02716  Sterimol/L: 16.6681 
 
 Surface and Volume Properties
  Accessible surface: 641.607  Positive charged surface: 441.581  Negative charged surface: 200.026  Volume: 377.625
  Hydrophobic surface: 450.762  Hydrophilic surface: 190.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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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Parent related molecule:


MMs03074922
PUBCHEM-ZINC03766484