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ANALYTICONDISCOVERY-ZINC04236115

 MMsINC code: MMs00031886
Type: Neutral
Formula: C19H20N2O5
SMILES:   O1C2C(OCC2O)C(NC(=O)Nc2ccc(Oc3ccccc3)cc2)C1
InChI:   InChI=1/C19H20N2O5/c22-16-11-25-17-15(10-24-18(16)17)21-19(23)20-12-6-8-14(9-7-12)26-13-4-2-1-3-5-13/h1-9,15-18,22H,10-11H2,(H2,20,21,23)/t15-,16+,17+,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.378 g/mol  logS: -3.59132  SlogP: 2.1275  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345825  Sterimol/B1: 2.56859  Sterimol/B2: 2.78861  Sterimol/B3: 4.05477
  Sterimol/B4: 5.86638  Sterimol/L: 20.764 
 
 Surface and Volume Properties
  Accessible surface: 623.668  Positive charged surface: 422.473  Negative charged surface: 201.195  Volume: 327.125
  Hydrophobic surface: 483.515  Hydrophilic surface: 140.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.