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PUBCHEM-ZINC06092520

 MMsINC code: MMs03538640
Type: Neutral
Formula: C18H12N2O6
SMILES:   O(c1cc([N+](=O)[O-])ccc1)c1cc(Oc2cc([N+](=O)[O-])ccc2)ccc1
InChI:   InChI=1/C18H12N2O6/c21-19(22)13-4-1-6-15(10-13)25-17-8-3-9-18(12-17)26-16-7-2-5-14(11-16)20(23)24/h1-12H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.224 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: 0.0656712  Sterimol/B1: 2.59861  Sterimol/B2: 3.72366  Sterimol/B3: 5.21984
  Sterimol/B4: 5.44385  Sterimol/L: 16.8503 
 
 Surface and Volume Properties
  Accessible surface: 578.068  Positive charged surface: 242.113  Negative charged surface: 335.954  Volume: 301.125
  Hydrophobic surface: 414.51  Hydrophilic surface: 163.558
 
 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.