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PUBCHEM-ZINC05101918

 MMsINC code: MMs03200318
Type: Neutral
Formula: C20H18N2O3
SMILES:   O(CC(O\N=C(\N)/c1ccc(cc1)C)=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C20H18N2O3/c1-14-6-8-16(9-7-14)20(21)22-25-19(23)13-24-18-11-10-15-4-2-3-5-17(15)12-18/h2-12H,13H2,1H3,(H2,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.375 g/mol  logS: -6.35685  SlogP: 3.39072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00216324  Sterimol/B1: 2.37837  Sterimol/B2: 2.51233  Sterimol/B3: 3.01828
  Sterimol/B4: 5.72723  Sterimol/L: 21.8126 
 
 Surface and Volume Properties
  Accessible surface: 628.312  Positive charged surface: 355.858  Negative charged surface: 262.611  Volume: 323.25
  Hydrophobic surface: 510.4  Hydrophilic surface: 117.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.