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NCID-ZINC05856810

 MMsINC code: MMs02508827
Type: Neutral
Formula: C20H20N2O4
SMILES:   O1CC(N2OC(CC2C1=O)c1ccc(NC(=O)C)cc1)c1ccccc1
InChI:   InChI=1/C20H20N2O4/c1-13(23)21-16-9-7-15(8-10-16)19-11-17-20(24)25-12-18(22(17)26-19)14-5-3-2-4-6-14/h2-10,17-19H,11-12H2,1H3,(H,21,23)/t17-,18+,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.39 g/mol  logS: -4.15892  SlogP: 3.1811  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0596711  Sterimol/B1: 3.3682  Sterimol/B2: 4.16109  Sterimol/B3: 5.02158
  Sterimol/B4: 5.55396  Sterimol/L: 16.3893 
 
 Surface and Volume Properties
  Accessible surface: 568.517  Positive charged surface: 345.288  Negative charged surface: 223.229  Volume: 329.25
  Hydrophobic surface: 452.897  Hydrophilic surface: 115.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.