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PUBCHEM-ZINC04543550

 MMsINC code: MMs03131581
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)=123.708 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: 0.147404  Sterimol/B1: 2.67355  Sterimol/B2: 4.46629  Sterimol/B3: 4.94182
  Sterimol/B4: 5.65224  Sterimol/L: 13.9804 
 
 Surface and Volume Properties
  Accessible surface: 499.534  Positive charged surface: 258.263  Negative charged surface: 241.272  Volume: 261.625
  Hydrophobic surface: 191.724  Hydrophilic surface: 307.81
 
 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.