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PUBCHEM-ZINC03130686

 MMsINC code: MMs02998627
Type: Neutral
Formula: C20H12F4N2O8
SMILES:   Fc1c(Oc2cc([N+](=O)[O-])c(OC)cc2)c(F)c(F)c(Oc2cc([N+](=O)[O-
])c(OC)cc2)c1F
InChI:   InChI=1/C20H12F4N2O8/c1-31-13-5-3-9(7-11(13)25(27)28)33-19-15(21)17(23)20(18(24)16(19)22)34-10-4-6-14(32-2)12(8-10)26(29)30/h3-8H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.314 g/mol  logS: -7.81144  SlogP: 5.6612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252676  Sterimol/B1: 3.06492  Sterimol/B2: 3.86762  Sterimol/B3: 3.87119
  Sterimol/B4: 7.2567  Sterimol/L: 19.8829 
 
 Surface and Volume Properties
  Accessible surface: 685.126  Positive charged surface: 321.986  Negative charged surface: 363.14  Volume: 361
  Hydrophobic surface: 522.392  Hydrophilic surface: 162.734
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.