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CHEMBRIDGE-ZINC02813497

 MMsINC code: MMs00717614
Type: Neutral
Formula: C14H14N2O5
SMILES:   O(CC)c1ccc(cc1OC)C=C1C(=O)NC(=O)NC1=O
InChI:   InChI=1/C14H14N2O5/c1-3-21-10-5-4-8(7-11(10)20-2)6-9-12(17)15-14(19)16-13(9)18/h4-7H,3H2,1-2H3,(H2,15,16,17,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.8313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.275 g/mol  logS: -3.23907  SlogP: 0.8433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529847  Sterimol/B1: 2.52161  Sterimol/B2: 2.95085  Sterimol/B3: 3.25023
  Sterimol/B4: 7.58038  Sterimol/L: 14.9039 
 
 Surface and Volume Properties
  Accessible surface: 513.297  Positive charged surface: 348.084  Negative charged surface: 165.213  Volume: 255.625
  Hydrophobic surface: 290.27  Hydrophilic surface: 223.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.