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CHEMBRIDGE-ZINC01829136

 MMsINC code: MMs00698869
Type: Tautomer
Formula: C11H10F2N2O4
SMILES:   Fc1cc(N\C=C(/[N+](=O)[O-])\C(OCC)=O)ccc1F
InChI:   InChI=1/C11H10F2N2O4/c1-2-19-11(16)10(15(17)18)6-14-7-3-4-8(12)9(13)5-7/h3-6,14H,2H2,1H3/b10-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.5679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.207 g/mol  logS: -3.60551  SlogP: 2.0579  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00989478  Sterimol/B1: 2.46482  Sterimol/B2: 2.6006  Sterimol/B3: 3.42116
  Sterimol/B4: 6.06897  Sterimol/L: 15.3604 
 
 Surface and Volume Properties
  Accessible surface: 468.638  Positive charged surface: 221.079  Negative charged surface: 247.56  Volume: 218.375
  Hydrophobic surface: 328.222  Hydrophilic surface: 140.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs00698868
CHEMBRIDGE-ZINC01829136