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PUBCHEM-ZINC03672295

 MMsINC code: MMs03037676
Type: Neutral
Formula: C13H8N2O7
SMILES:   O(c1ccc([N+](=O)[O-])cc1C(O)=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C13H8N2O7/c16-13(17)11-7-9(15(20)21)3-6-12(11)22-10-4-1-8(2-5-10)14(18)19/h1-7H,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.0004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.214 g/mol  logS: -4.71745  SlogP: 2.9935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0690245  Sterimol/B1: 2.33366  Sterimol/B2: 4.52192  Sterimol/B3: 5.00537
  Sterimol/B4: 5.33897  Sterimol/L: 14.9645 
 
 Surface and Volume Properties
  Accessible surface: 488.699  Positive charged surface: 195.466  Negative charged surface: 293.233  Volume: 241.625
  Hydrophobic surface: 231.194  Hydrophilic surface: 257.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03037677
PUBCHEM-ZINC03672295