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PUBCHEM-ZINC05496908

 MMsINC code: MMs03286602
Type: Neutral
Formula: C12H15FN2O6
SMILES:   FC1=CN(C2OC(C3OC(OC23)(C)C)CO)C(=O)NC1=O
InChI:   InChI=1/C12H15FN2O6/c1-12(2)20-7-6(4-16)19-10(8(7)21-12)15-3-5(13)9(17)14-11(15)18/h3,6-8,10,16H,4H2,1-2H3,(H,14,17,18)/t6-,7+,8+,10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.5861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.258 g/mol  logS: -1.81047  SlogP: -0.3047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.270173  Sterimol/B1: 2.38321  Sterimol/B2: 2.6336  Sterimol/B3: 4.71037
  Sterimol/B4: 7.69357  Sterimol/L: 11.8934 
 
 Surface and Volume Properties
  Accessible surface: 474.499  Positive charged surface: 307.223  Negative charged surface: 167.276  Volume: 246
  Hydrophobic surface: 270.5  Hydrophilic surface: 203.999
 
 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.