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CHEMBLOCK-ZINC04626049

 MMsINC code: MMs00565940
Type: Tautomer
Formula: C22H23FN2O5
SMILES:   Fc1ccc(cc1)/C(/O)=C\1/C(N(CCNCCO)C(=O)C/1=O)c1ccc(OC)cc1
InChI:   InChI=1/C22H23FN2O5/c1-30-17-8-4-14(5-9-17)19-18(20(27)15-2-6-16(23)7-3-15)21(28)22(29)25(19)12-10-24-11-13-26/h2-9,19,24,26-27H,10-13H2,1H3/b20-18-/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.89 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: 0.238639  Sterimol/B1: 2.31583  Sterimol/B2: 5.4122  Sterimol/B3: 5.62021
  Sterimol/B4: 9.45818  Sterimol/L: 15.8566 
 
 Surface and Volume Properties
  Accessible surface: 667.532  Positive charged surface: 443.113  Negative charged surface: 224.419  Volume: 382.375
  Hydrophobic surface: 472.544  Hydrophilic surface: 194.988
 
 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:


MMs00565937
CHEMBLOCK-ZINC04626049