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PUBCHEM-ZINC00556591

 MMsINC code: MMs02702142
Type: Neutral
Formula: C20H16N2O4
SMILES:   o1c2c(nc1-c1cc(NC(=O)c3occc3)c(cc1)C)cc(OC)cc2
InChI:   InChI=1/C20H16N2O4/c1-12-5-6-13(10-15(12)21-19(23)18-4-3-9-25-18)20-22-16-11-14(24-2)7-8-17(16)26-20/h3-11H,1-2H3,(H,21,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.4038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.358 g/mol  logS: -6.63296  SlogP: 4.65712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00731282  Sterimol/B1: 2.52589  Sterimol/B2: 2.59756  Sterimol/B3: 2.79835
  Sterimol/B4: 9.27932  Sterimol/L: 19.4523 
 
 Surface and Volume Properties
  Accessible surface: 621.318  Positive charged surface: 368.564  Negative charged surface: 252.753  Volume: 323.125
  Hydrophobic surface: 528.703  Hydrophilic surface: 92.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Ions/Tautomers related molecules: no related molecules available.