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CHEMBLOCK-ZINC01438427

 MMsINC code: MMs00525757
Type: Tautomer
Formula: C20H19NO5
SMILES:   Oc1ccc(cc1)C\1N(CC(O)C)C(=O)C(=O)/C/1=C(\O)/c1ccccc1
InChI:   InChI=1/C20H19NO5/c1-12(22)11-21-17(13-7-9-15(23)10-8-13)16(19(25)20(21)26)18(24)14-5-3-2-4-6-14/h2-10,12,17,22-24H,11H2,1H3/b18-16+/t12-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.4838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.374 g/mol  logS: -3.62532  SlogP: 2.2902  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.152868  Sterimol/B1: 3.14663  Sterimol/B2: 3.30103  Sterimol/B3: 4.4978
  Sterimol/B4: 9.0435  Sterimol/L: 15.2375 
 
 Surface and Volume Properties
  Accessible surface: 588.739  Positive charged surface: 355.422  Negative charged surface: 233.317  Volume: 329.5
  Hydrophobic surface: 392.821  Hydrophilic surface: 195.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00525754
CHEMBLOCK-ZINC01438427