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PUBCHEM-ZINC06523501

 MMsINC code: MMs03781623
Type: Neutral
Formula: C17H15FN2O5
SMILES:   FC1C2OC3=NC(=O)C(=CN3C1OC2COC(=O)c1ccccc1)C
InChI:   InChI=1/C17H15FN2O5/c1-9-7-20-15-12(18)13(25-17(20)19-14(9)21)11(24-15)8-23-16(22)10-5-3-2-4-6-10/h2-7,11-13,15H,8H2,1H3/t11-,12+,13+,15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.9542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.314 g/mol  logS: -3.47519  SlogP: 1.8271  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122108  Sterimol/B1: 2.06066  Sterimol/B2: 3.1645  Sterimol/B3: 4.47978
  Sterimol/B4: 8.4218  Sterimol/L: 14.3718 
 
 Surface and Volume Properties
  Accessible surface: 563.893  Positive charged surface: 314.288  Negative charged surface: 249.605  Volume: 295
  Hydrophobic surface: 395.222  Hydrophilic surface: 168.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.