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PUBCHEM-ZINC06521421

MMsINC code: MMs03779808

Type: Neutral
Formula: C17H17FN2O6
SMILES:   FC1C(O)C(OC1N1C=C(C)C(=O)NC1=O)COC(=O)c1ccccc1
InChI:   InChI=1/C17H17FN2O6/c1-9-7-20(17(24)19-14(9)22)15-12(18)13(21)11(26-15)8-25-16(23)10-5-3-2-4-6-10/h2-7,11-13,15,21H,8H2,1H3,(H,19,22,24)/t11-,12+,13-,15-/m1/s1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=59.3265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.329 g/mol  logS: -2.79344  SlogP: 1.1428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0896036  Sterimol/B1: 2.48118  Sterimol/B2: 2.93802  Sterimol/B3: 4.8343
  Sterimol/B4: 8.56069  Sterimol/L: 17.148 
 
 Surface and Volume Properties
  Accessible surface: 595.732  Positive charged surface: 352.52  Negative charged surface: 243.212  Volume: 308.625
  Hydrophobic surface: 382.502  Hydrophilic surface: 213.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.