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PUBCHEM-ZINC04830949

 MMsINC code: MMs03176861
Type: Neutral
Formula: C16H23N3O6
SMILES:   O(C(=O)Nc1nc2cc(C)c(cc2n1CC(O)C(O)C(O)CO)C)C
InChI:   InChI=1/C16H23N3O6/c1-8-4-10-11(5-9(8)2)19(15(17-10)18-16(24)25-3)6-12(21)14(23)13(22)7-20/h4-5,12-14,20-23H,6-7H2,1-3H3,(H,17,18,24)/t12-,13+,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.1293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.375 g/mol  logS: -2.71692  SlogP: 0.17284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577168  Sterimol/B1: 2.54119  Sterimol/B2: 3.74911  Sterimol/B3: 3.86205
  Sterimol/B4: 10.5953  Sterimol/L: 16.0581 
 
 Surface and Volume Properties
  Accessible surface: 605.818  Positive charged surface: 428.682  Negative charged surface: 177.136  Volume: 323.375
  Hydrophobic surface: 393.987  Hydrophilic surface: 211.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.