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NCID-ZINC05537524

 MMsINC code: MMs02470778
Type: Neutral
Formula: C17H16F2N2O6
SMILES:   FC1C(O)C(OC1N1C=CC(=O)N(CC(=O)c2ccc(F)cc2)C1=O)CO
InChI:   InChI=1/C17H16F2N2O6/c18-10-3-1-9(2-4-10)11(23)7-21-13(24)5-6-20(17(21)26)16-14(19)15(25)12(8-22)27-16/h1-6,12,14-16,22,25H,7-8H2/t12-,14+,15+,16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.319 g/mol  logS: -2.68612  SlogP: 0.6224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105255  Sterimol/B1: 2.56539  Sterimol/B2: 4.86072  Sterimol/B3: 4.98274
  Sterimol/B4: 6.90335  Sterimol/L: 15.6755 
 
 Surface and Volume Properties
  Accessible surface: 586.896  Positive charged surface: 348.925  Negative charged surface: 237.971  Volume: 312.5
  Hydrophobic surface: 384.496  Hydrophilic surface: 202.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.