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PUBCHEM-ZINC04543549

 MMsINC code: MMs03131580
Type: Neutral
Formula: C12H13FN2O9
SMILES:   FC1C(O)C(O)C(OC1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])CO
InChI:   InChI=1/C12H13FN2O9/c13-9-11(18)10(17)8(4-16)24-12(9)23-7-2-1-5(14(19)20)3-6(7)15(21)22/h1-3,8-12,16-18H,4H2/t8-,9+,10+,11-,12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.239 g/mol  logS: -2.904  SlogP: 0.0788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0918306  Sterimol/B1: 2.62042  Sterimol/B2: 4.17392  Sterimol/B3: 4.20711
  Sterimol/B4: 6.1801  Sterimol/L: 14.2399 
 
 Surface and Volume Properties
  Accessible surface: 518.481  Positive charged surface: 269.433  Negative charged surface: 249.048  Volume: 262
  Hydrophobic surface: 205.505  Hydrophilic surface: 312.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.