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PUBCHEM-ZINC05986285

 MMsINC code: MMs03478518
Type: Tautomer
Formula: C22H18N2O5
SMILES:   o1cccc1CN1C(\C(=C(/O)\c2ccncc2)\C(=O)C1=O)c1ccc(OC)cc1
InChI:   InChI=1/C22H18N2O5/c1-28-16-6-4-14(5-7-16)19-18(20(25)15-8-10-23-11-9-15)21(26)22(27)24(19)13-17-3-2-12-29-17/h2-12,19,25H,13H2,1H3/b20-18-/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.395 g/mol  logS: -4.17431  SlogP: 3.667  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.276684  Sterimol/B1: 2.20931  Sterimol/B2: 4.1703  Sterimol/B3: 5.87417
  Sterimol/B4: 9.05046  Sterimol/L: 14.7962 
 
 Surface and Volume Properties
  Accessible surface: 608.058  Positive charged surface: 379.631  Negative charged surface: 228.426  Volume: 358.125
  Hydrophobic surface: 458.49  Hydrophilic surface: 149.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs03478514
PUBCHEM-ZINC05986285