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CHEMBLOCK-ZINC04270105

 MMsINC code: MMs00546928
Type: Neutral
Formula: C18H14N2O6
SMILES:   O1C(=Nc2c(cc(OC)c(OC)c2)C1=O)\C=C\c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C18H14N2O6/c1-24-15-9-13-14(10-16(15)25-2)19-17(26-18(13)21)7-6-11-4-3-5-12(8-11)20(22)23/h3-10H,1-2H3/b7-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.318 g/mol  logS: -5.91197  SlogP: 3.5258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0050626  Sterimol/B1: 2.40461  Sterimol/B2: 2.40697  Sterimol/B3: 2.57946
  Sterimol/B4: 7.57125  Sterimol/L: 19.1869 
 
 Surface and Volume Properties
  Accessible surface: 604.327  Positive charged surface: 344.497  Negative charged surface: 259.829  Volume: 310.875
  Hydrophobic surface: 427.057  Hydrophilic surface: 177.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.