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PUBCHEM-ZINC02978741

 MMsINC code: MMs02972054
Type: Neutral
Formula: C20H22N2O5
SMILES:   o1cccc1\C=C(\NC(=O)c1ccccc1)/C(=O)NC(CC(C)C)C(O)=O
InChI:   InChI=1/C20H22N2O5/c1-13(2)11-17(20(25)26)22-19(24)16(12-15-9-6-10-27-15)21-18(23)14-7-4-3-5-8-14/h3-10,12-13,17H,11H2,1-2H3,(H,21,23)(H,22,24)(H,25,26)/b16-12-/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.7294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.405 g/mol  logS: -5.34968  SlogP: 2.666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133908  Sterimol/B1: 2.5983  Sterimol/B2: 5.72291  Sterimol/B3: 6.63143
  Sterimol/B4: 6.8576  Sterimol/L: 16.3032 
 
 Surface and Volume Properties
  Accessible surface: 650.832  Positive charged surface: 363.838  Negative charged surface: 286.994  Volume: 353.125
  Hydrophobic surface: 472.134  Hydrophilic surface: 178.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules


MMs02972055
PUBCHEM-ZINC02978741