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ASINEX-ZINC00778972

 MMsINC code: MMs00158831
Type: Tautomer
Formula: C20H20N2O4
SMILES:   O=C1/C(=C(\O)/c2ccc(cc2)C)/C(N(CC(O)C)C1=O)c1cccnc1
InChI:   InChI=1/C20H20N2O4/c1-12-5-7-14(8-6-12)18(24)16-17(15-4-3-9-21-10-15)22(11-13(2)23)20(26)19(16)25/h3-10,13,17,23-24H,11H2,1-2H3/b18-16+/t13-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.39 g/mol  logS: -3.20305  SlogP: 2.28802  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.106594  Sterimol/B1: 3.3496  Sterimol/B2: 3.98711  Sterimol/B3: 4.54536
  Sterimol/B4: 7.33652  Sterimol/L: 16.3602 
 
 Surface and Volume Properties
  Accessible surface: 588.982  Positive charged surface: 362.698  Negative charged surface: 226.284  Volume: 331.75
  Hydrophobic surface: 433.625  Hydrophilic surface: 155.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs00158827
ASINEX-ZINC00778972