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IBS-ZINC02255566

 MMsINC code: MMs01816273
Type: Neutral
Formula: C24H20N2O5
SMILES:   o1c(ccc1\C=C(/C(=O)Nc1cc(OC)ccc1)\C#N)-c1ccc(cc1)C(OCC)=O
InChI:   InChI=1/C24H20N2O5/c1-3-30-24(28)17-9-7-16(8-10-17)22-12-11-21(31-22)13-18(15-25)23(27)26-19-5-4-6-20(14-19)29-2/h4-14H,3H2,1-2H3,(H,26,27)/b18-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.433 g/mol  logS: -7.15372  SlogP: 4.67758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575261  Sterimol/B1: 3.97295  Sterimol/B2: 4.0457  Sterimol/B3: 6.27829
  Sterimol/B4: 8.21534  Sterimol/L: 18.4147 
 
 Surface and Volume Properties
  Accessible surface: 731.459  Positive charged surface: 452.478  Negative charged surface: 278.981  Volume: 394.125
  Hydrophobic surface: 564.1  Hydrophilic surface: 167.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.