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PUBCHEM-ZINC04705354

 MMsINC code: MMs03161421
Type: Neutral
Formula: C23H18N2O5
SMILES:   o1c(ccc1\C=C(/C(=O)Nc1ccc(OCC)cc1)\C#N)-c1cc(ccc1)C(O)=O
InChI:   InChI=1/C23H18N2O5/c1-2-29-19-8-6-18(7-9-19)25-22(26)17(14-24)13-20-10-11-21(30-20)15-4-3-5-16(12-15)23(27)28/h3-13H,2H2,1H3,(H,25,26)(H,27,28)/b17-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.4672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.406 g/mol  logS: -6.74139  SlogP: 4.58918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00894659  Sterimol/B1: 2.59905  Sterimol/B2: 3.445  Sterimol/B3: 5.8474
  Sterimol/B4: 5.86141  Sterimol/L: 22.0034 
 
 Surface and Volume Properties
  Accessible surface: 689.634  Positive charged surface: 392.957  Negative charged surface: 296.677  Volume: 375.125
  Hydrophobic surface: 479.949  Hydrophilic surface: 209.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03161422
PUBCHEM-ZINC04705354