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PUBCHEM-ZINC05884999

 MMsINC code: MMs03428419
Type: Neutral
Formula: C14H17FN2O5
SMILES:   FC1=CN(C2OC(C=C2)COC(=O)C(C)(C)C)C(=O)NC1=O
InChI:   InChI=1/C14H17FN2O5/c1-14(2,3)12(19)21-7-8-4-5-10(22-8)17-6-9(15)11(18)16-13(17)20/h4-6,8,10H,7H2,1-3H3,(H,16,18,20)/t8-,10+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.6067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.297 g/mol  logS: -2.39517  SlogP: 1.3284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.096137  Sterimol/B1: 2.65013  Sterimol/B2: 3.76329  Sterimol/B3: 4.45518
  Sterimol/B4: 5.82712  Sterimol/L: 15.119 
 
 Surface and Volume Properties
  Accessible surface: 539.526  Positive charged surface: 323.504  Negative charged surface: 216.023  Volume: 273
  Hydrophobic surface: 314.773  Hydrophilic surface: 224.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.