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PUBCHEM-ZINC05986132

 MMsINC code: MMs03478289
Type: Tautomer
Formula: C22H22N2O6
SMILES:   O=C1/C(=C(\O)/c2ccncc2)/C(N(CCCOC)C1=O)c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C22H22N2O6/c1-29-13-3-12-24-18(14-4-6-16(7-5-14)22(28)30-2)17(20(26)21(24)27)19(25)15-8-10-23-11-9-15/h4-11,18,25H,3,12-13H2,1-2H3/b19-17+/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.6654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.426 g/mol  logS: -3.3306  SlogP: 2.4219  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.135389  Sterimol/B1: 3.56283  Sterimol/B2: 4.049  Sterimol/B3: 4.73828
  Sterimol/B4: 10.6555  Sterimol/L: 16.8456 
 
 Surface and Volume Properties
  Accessible surface: 690.414  Positive charged surface: 511.158  Negative charged surface: 179.256  Volume: 381
  Hydrophobic surface: 532.365  Hydrophilic surface: 158.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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:


MMs03478286
PUBCHEM-ZINC05986132