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IBS-ZINC02211833

 MMsINC code: MMs01804234
Type: Neutral
Formula: C18H14N2O6
SMILES:   o1c(ccc1C=C1C(=O)NC(=O)NC1=O)-c1ccc(cc1)C(OCC)=O
InChI:   InChI=1/C18H14N2O6/c1-2-25-17(23)11-5-3-10(4-6-11)14-8-7-12(26-14)9-13-15(21)19-18(24)20-16(13)22/h3-9H,2H2,1H3,(H2,19,20,21,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.8542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.318 g/mol  logS: -5.66679  SlogP: 1.8727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0169521  Sterimol/B1: 2.52849  Sterimol/B2: 3.21369  Sterimol/B3: 5.0965
  Sterimol/B4: 5.29906  Sterimol/L: 19.197 
 
 Surface and Volume Properties
  Accessible surface: 595.875  Positive charged surface: 347.414  Negative charged surface: 248.461  Volume: 309.25
  Hydrophobic surface: 350.93  Hydrophilic surface: 244.945
 
 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.