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CHEMBRIDGE-ZINC00619217

 MMsINC code: MMs00635664
Type: Neutral
Formula: C20H14N2O4
SMILES:   O1c2c(C=C(c3nn(cc3C(OC)=O)-c3ccccc3)C1=O)cccc2
InChI:   InChI=1/C20H14N2O4/c1-25-19(23)16-12-22(14-8-3-2-4-9-14)21-18(16)15-11-13-7-5-6-10-17(13)26-20(15)24/h2-12H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.1057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.342 g/mol  logS: -5.23705  SlogP: 3.1185  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340764  Sterimol/B1: 2.29985  Sterimol/B2: 2.56671  Sterimol/B3: 4.52382
  Sterimol/B4: 10.5187  Sterimol/L: 17.127 
 
 Surface and Volume Properties
  Accessible surface: 592.133  Positive charged surface: 325.803  Negative charged surface: 266.33  Volume: 318.25
  Hydrophobic surface: 489.846  Hydrophilic surface: 102.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.