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ASINEX-ZINC00109729

 MMsINC code: MMs00076429
Type: Tautomer
Formula: C18H16N2O5
SMILES:   O(C)c1cc(ccc1OC)C(=O)C1C(NC(=O)C1=O)c1cccnc1
InChI:   InChI=1/C18H16N2O5/c1-24-12-6-5-10(8-13(12)25-2)16(21)14-15(20-18(23)17(14)22)11-4-3-7-19-9-11/h3-9,14-15H,1-2H3,(H,20,23)/t14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.335 g/mol  logS: -2.70955  SlogP: 1.4334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.268778  Sterimol/B1: 2.22962  Sterimol/B2: 4.34621  Sterimol/B3: 5.51413
  Sterimol/B4: 7.21152  Sterimol/L: 14.5296 
 
 Surface and Volume Properties
  Accessible surface: 527.923  Positive charged surface: 366.761  Negative charged surface: 161.162  Volume: 305.125
  Hydrophobic surface: 357.784  Hydrophilic surface: 170.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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:


MMs00076426
ASINEX-ZINC00109729