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CHEMBLOCK-ZINC04629678

 MMsINC code: MMs00567174
Type: Tautomer
Formula: C21H21FN2O5
SMILES:   Fc1ccc(cc1)/C(/O)=C\1/C(N(CCNCCO)C(=O)C/1=O)c1ccc(O)cc1
InChI:   InChI=1/C21H21FN2O5/c22-15-5-1-14(2-6-15)19(27)17-18(13-3-7-16(26)8-4-13)24(21(29)20(17)28)11-9-23-10-12-25/h1-8,18,23,25-27H,9-12H2/b19-17-/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.406 g/mol  logS: -3.36003  SlogP: 1.6304  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.237059  Sterimol/B1: 4.65824  Sterimol/B2: 5.18935  Sterimol/B3: 5.25227
  Sterimol/B4: 7.02925  Sterimol/L: 15.883 
 
 Surface and Volume Properties
  Accessible surface: 633.364  Positive charged surface: 399.236  Negative charged surface: 234.127  Volume: 361.75
  Hydrophobic surface: 398.219  Hydrophilic surface: 235.145
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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:


MMs00567171
CHEMBLOCK-ZINC04629678