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NCID-ZINC05963091

 MMsINC code: MMs02513917
Type: Neutral
Formula: C13H19FN2O6
SMILES:   FC1=CN(C2CC(O)C(OC2OC(C)C)CO)C(=O)NC1=O
InChI:   InChI=1/C13H19FN2O6/c1-6(2)21-12-8(3-9(18)10(5-17)22-12)16-4-7(14)11(19)15-13(16)20/h4,6,8-10,12,17-18H,3,5H2,1-2H3,(H,15,19,20)/t8-,9+,10+,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.7407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.301 g/mol  logS: -1.46226  SlogP: -0.2802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.375923  Sterimol/B1: 3.03202  Sterimol/B2: 4.74105  Sterimol/B3: 5.53382
  Sterimol/B4: 5.86474  Sterimol/L: 11.3964 
 
 Surface and Volume Properties
  Accessible surface: 496.042  Positive charged surface: 331.577  Negative charged surface: 164.465  Volume: 269
  Hydrophobic surface: 270.947  Hydrophilic surface: 225.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.