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PUBCHEM-ZINC04543529

 MMsINC code: MMs03131577
Type: Neutral
Formula: C16H28N2O11
SMILES:   O1C(CO)C(O)C(O)C(NC(=O)C)C1OC(C(O)C(NC(=O)C)C=O)C(O)CO
InChI:   InChI=1/C16H28N2O11/c1-6(22)17-8(3-19)12(25)15(9(24)4-20)29-16-11(18-7(2)23)14(27)13(26)10(5-21)28-16/h3,8-16,20-21,24-27H,4-5H2,1-2H3,(H,17,22)(H,18,23)/t8-,9-,10+,11+,12-,13-,14+,15+,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.403 g/mol  logS: 0.91744  SlogP: -5.267  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.33409  Sterimol/B1: 2.07221  Sterimol/B2: 2.3887  Sterimol/B3: 6.87771
  Sterimol/B4: 9.71645  Sterimol/L: 14.1939 
 
 Surface and Volume Properties
  Accessible surface: 635.736  Positive charged surface: 420.768  Negative charged surface: 214.968  Volume: 364.625
  Hydrophobic surface: 286.477  Hydrophilic surface: 349.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 11  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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.