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CHEMBLOCK-ZINC00718953

 MMsINC code: MMs00508580
Type: Tautomer
Formula: C22H18N2O5
SMILES:   o1cccc1CN1C(\C(=C(\O)/c2ccc(OC)cc2)\C(=O)C1=O)c1cccnc1
InChI:   InChI=1/C22H18N2O5/c1-28-16-8-6-14(7-9-16)20(25)18-19(15-4-2-10-23-12-15)24(22(27)21(18)26)13-17-5-3-11-29-17/h2-12,19,25H,13H2,1H3/b20-18+/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.308 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: 0.116988  Sterimol/B1: 3.53028  Sterimol/B2: 4.57769  Sterimol/B3: 5.01983
  Sterimol/B4: 8.01298  Sterimol/L: 16.9921 
 
 Surface and Volume Properties
  Accessible surface: 628.474  Positive charged surface: 373.994  Negative charged surface: 254.481  Volume: 360.75
  Hydrophobic surface: 499.802  Hydrophilic surface: 128.672
 
 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:


MMs00508577
CHEMBLOCK-ZINC00718953