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PUBCHEM-ZINC06068363

 MMsINC code: MMs03521271
Type: Neutral
Formula: C13H11N2O6P
SMILES:   P(Oc1ccc([N+](=O)[O-])cc1)(=O)(C)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C13H11N2O6P/c1-22(20,13-8-4-11(5-9-13)15(18)19)21-12-6-2-10(3-7-12)14(16)17/h2-9H,1H3/t22-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.4999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.213 g/mol  logS: -4.46322  SlogP: 2.045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762141  Sterimol/B1: 2.34642  Sterimol/B2: 2.4191  Sterimol/B3: 5.12111
  Sterimol/B4: 5.37231  Sterimol/L: 17.3613 
 
 Surface and Volume Properties
  Accessible surface: 519.907  Positive charged surface: 197.253  Negative charged surface: 322.654  Volume: 264.625
  Hydrophobic surface: 311.232  Hydrophilic surface: 208.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.