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PUBCHEM-ZINC04556843

 MMsINC code: MMs03133664
Type: Neutral
Formula: C15H27NO11
SMILES:   O1C(CO)C(O)C(O)C(NC(=O)C)C1OC1C(O)C(OC(OC)C1O)CO
InChI:   InChI=1/C15H27NO11/c1-5(19)16-8-11(22)9(20)6(3-17)25-14(8)27-13-10(21)7(4-18)26-15(24-2)12(13)23/h6-15,17-18,20-23H,3-4H2,1-2H3,(H,16,19)/t6-,7-,8+,9+,10+,11-,12+,13+,14+,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.377 g/mol  logS: 0.81507  SlogP: -4.5993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210291  Sterimol/B1: 2.4358  Sterimol/B2: 4.44393  Sterimol/B3: 4.45418
  Sterimol/B4: 8.56618  Sterimol/L: 14.1807 
 
 Surface and Volume Properties
  Accessible surface: 640.487  Positive charged surface: 513.658  Negative charged surface: 126.829  Volume: 337.875
  Hydrophobic surface: 363.117  Hydrophilic surface: 277.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 11  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.