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PUBCHEM-ZINC02534637

 MMsINC code: MMs02896269
Type: Neutral
Formula: C15H10N2O8
SMILES:   O1c2cc(COC(=O)c3cc([N+](=O)[O-])ccc3)c([N+](=O)[O-])cc2OC1
InChI:   InChI=1/C15H10N2O8/c18-15(9-2-1-3-11(4-9)16(19)20)23-7-10-5-13-14(25-8-24-13)6-12(10)17(21)22/h1-6H,7-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.251 g/mol  logS: -5.07007  SlogP: 2.8551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0062884  Sterimol/B1: 2.28322  Sterimol/B2: 2.80853  Sterimol/B3: 2.94783
  Sterimol/B4: 7.47439  Sterimol/L: 16.5661 
 
 Surface and Volume Properties
  Accessible surface: 542.292  Positive charged surface: 237.954  Negative charged surface: 304.338  Volume: 274.875
  Hydrophobic surface: 294.847  Hydrophilic surface: 247.445
 
 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.