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CHEMBLOCK-ZINC04491682

 MMsINC code: MMs00553979
Type: Neutral
Formula: C20H19FN2O5
SMILES:   Fc1ccc(cc1)\C=C(\NC(=O)C)/C(=O)NC(Cc1ccc(O)cc1)C(O)=O
InChI:   InChI=1/C20H19FN2O5/c1-12(24)22-17(10-13-2-6-15(21)7-3-13)19(26)23-18(20(27)28)11-14-4-8-16(25)9-5-14/h2-10,18,25H,11H2,1H3,(H,22,24)(H,23,26)(H,27,28)/b17-10-/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.379 g/mol  logS: -4.04055  SlogP: 1.82037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19564  Sterimol/B1: 2.16827  Sterimol/B2: 5.67389  Sterimol/B3: 6.7136
  Sterimol/B4: 7.63325  Sterimol/L: 15.3365 
 
 Surface and Volume Properties
  Accessible surface: 619.045  Positive charged surface: 328.758  Negative charged surface: 290.288  Volume: 345.625
  Hydrophobic surface: 428.569  Hydrophilic surface: 190.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs00553980
CHEMBLOCK-ZINC04491682