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CHEMBLOCK-ZINC03012555

MMsINC code: MMs00534944

Type: Neutral
Formula: C18H12N2O6
SMILES:   O(c1ccc([N+](=O)[O-])cc1)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1
InChI:   InChI=1/C18H12N2O6/c21-19(22)13-1-5-15(6-2-13)25-17-9-11-18(12-10-17)26-16-7-3-14(4-8-16)20(23)24/h1-12H

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=126.324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.302 g/mol  logS: -6.53076  SlogP: 5.0876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0707162  Sterimol/B1: 3.41501  Sterimol/B2: 3.72976  Sterimol/B3: 4.40685
  Sterimol/B4: 6.03175  Sterimol/L: 17.6968 
 
 Surface and Volume Properties
  Accessible surface: 580.729  Positive charged surface: 239.812  Negative charged surface: 340.917  Volume: 303.875
  Hydrophobic surface: 417.327  Hydrophilic surface: 163.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.