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IBS-ZINC00449960

 MMsINC code: MMs01736235
Type: Tautomer
Formula: C19H17NO4
SMILES:   O(C)c1cc(ccc1)C\1NC(=O)C(=O)/C/1=C(/O)\c1ccc(cc1)C
InChI:   InChI=1/C19H17NO4/c1-11-6-8-12(9-7-11)17(21)15-16(20-19(23)18(15)22)13-4-3-5-14(10-13)24-2/h3-10,16,21H,1-2H3,(H,20,23)/b17-15-/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.348 g/mol  logS: -4.49289  SlogP: 2.80842  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.188611  Sterimol/B1: 2.18225  Sterimol/B2: 3.14069  Sterimol/B3: 4.47414
  Sterimol/B4: 7.51704  Sterimol/L: 13.2338 
 
 Surface and Volume Properties
  Accessible surface: 515.336  Positive charged surface: 315.382  Negative charged surface: 199.954  Volume: 303
  Hydrophobic surface: 360.937  Hydrophilic surface: 154.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs01736232
IBS-ZINC00449960