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ASINEX-ZINC04487586

 MMsINC code: MMs00341198
Type: Neutral
Formula: C22H14N2O4
SMILES:   o1c2c(nc1-c1cc(cc(OC(=O)C)c1)-c1oc3c(n1)cccc3)cccc2
InChI:   InChI=1/C22H14N2O4/c1-13(25)26-16-11-14(21-23-17-6-2-4-8-19(17)27-21)10-15(12-16)22-24-18-7-3-5-9-20(18)28-22/h2-12H,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.2233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.364 g/mol  logS: -8.36974  SlogP: 5.2283  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00904583  Sterimol/B1: 1.969  Sterimol/B2: 2.86798  Sterimol/B3: 2.92644
  Sterimol/B4: 11.7308  Sterimol/L: 18.524 
 
 Surface and Volume Properties
  Accessible surface: 653.504  Positive charged surface: 364.754  Negative charged surface: 288.75  Volume: 339.125
  Hydrophobic surface: 533.748  Hydrophilic surface: 119.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.