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ENAMINE-ZINC03453279

MMsINC code: MMs01452100

Type: Neutral
Formula: C20H16N2O5
SMILES:   O=C1Nc2c(cccc2)C(=C1)C(OCC(=O)Nc1ccccc1C(=O)C)=O
InChI:   InChI=1/C20H16N2O5/c1-12(23)13-6-2-4-8-16(13)22-19(25)11-27-20(26)15-10-18(24)21-17-9-5-3-7-14(15)17/h2-10H,11H2,1H3,(H,21,24)(H,22,25)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=100.827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.357 g/mol  logS: -4.94165  SlogP: 2.4066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0246396  Sterimol/B1: 2.56198  Sterimol/B2: 3.0635  Sterimol/B3: 4.24294
  Sterimol/B4: 6.95855  Sterimol/L: 17.3237 
 
 Surface and Volume Properties
  Accessible surface: 599.785  Positive charged surface: 330.603  Negative charged surface: 269.183  Volume: 329.5
  Hydrophobic surface: 429.862  Hydrophilic surface: 169.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.