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ASINEX-ZINC00351083

 MMsINC code: MMs00122659
Type: Tautomer
Formula: C18H16N2O4
SMILES:   Oc1ccc(cc1)C\1N(Cc2cccnc2)C(=O)C(=O)/C/1=C(\O)/C
InChI:   InChI=1/C18H16N2O4/c1-11(21)15-16(13-4-6-14(22)7-5-13)20(18(24)17(15)23)10-12-3-2-8-19-9-12/h2-9,16,21-22H,10H2,1H3/b15-11+/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.8425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.336 g/mol  logS: -2.24987  SlogP: 2.6337  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.231591  Sterimol/B1: 2.0961  Sterimol/B2: 3.2679  Sterimol/B3: 4.99028
  Sterimol/B4: 9.05962  Sterimol/L: 14.0198 
 
 Surface and Volume Properties
  Accessible surface: 534.203  Positive charged surface: 315.949  Negative charged surface: 218.254  Volume: 298.75
  Hydrophobic surface: 370.982  Hydrophilic surface: 163.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs00122656
ASINEX-ZINC00351083