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IBS-ZINC04940542

 MMsINC code: MMs01908664
Type: Tautomer
Formula: C20H16FNO5
SMILES:   Fc1ccc(cc1)C\1N(CC(O)=O)C(=O)C(=O)/C/1=C(\O)/c1ccc(cc1)C
InChI:   InChI=1/C20H16FNO5/c1-11-2-4-13(5-3-11)18(25)16-17(12-6-8-14(21)9-7-12)22(10-15(23)24)20(27)19(16)26/h2-9,17,25H,10H2,1H3,(H,23,24)/b18-16+/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.1391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.348 g/mol  logS: -4.62734  SlogP: 2.73592  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0916512  Sterimol/B1: 3.71424  Sterimol/B2: 3.94664  Sterimol/B3: 5.14212
  Sterimol/B4: 6.44534  Sterimol/L: 15.3619 
 
 Surface and Volume Properties
  Accessible surface: 587.53  Positive charged surface: 305.267  Negative charged surface: 282.262  Volume: 324.5
  Hydrophobic surface: 406.561  Hydrophilic surface: 180.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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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Parent related molecule:


MMs01908661
IBS-ZINC04940542