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CHEMBLOCK-ZINC00208664

 MMsINC code: MMs00502490
Type: Tautomer
Formula: C18H23FN2O3
SMILES:   Fc1ccc(cc1)C\1N(CCN(CC)CC)C(=O)C(=O)/C/1=C(/O)\C
InChI:   InChI=1/C18H23FN2O3/c1-4-20(5-2)10-11-21-16(13-6-8-14(19)9-7-13)15(12(3)22)17(23)18(21)24/h6-9,16,22H,4-5,10-11H2,1-3H3/b15-12-/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.9535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.391 g/mol  logS: -2.94935  SlogP: 2.5474  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.214437  Sterimol/B1: 2.32481  Sterimol/B2: 4.88017  Sterimol/B3: 6.23252
  Sterimol/B4: 6.98598  Sterimol/L: 13.9786 
 
 Surface and Volume Properties
  Accessible surface: 577.199  Positive charged surface: 349.51  Negative charged surface: 227.689  Volume: 321.125
  Hydrophobic surface: 412.224  Hydrophilic surface: 164.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs00502487
CHEMBLOCK-ZINC00208664