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NCID-ZINC04804761

 MMsINC code: MMs02408837
Type: Neutral
Formula: C21H26NO11+
SMILES:   O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1[n+]1cc(ccc1)C(
OC)=O
InChI:   InChI=1/C21H26NO11/c1-11(23)29-10-16-17(30-12(2)24)18(31-13(3)25)19(32-14(4)26)20(33-16)22-8-6-7-15(9-22)21(27)28-5/h6-9,16-20H,10H2,1-5H3/q+1/t16-,17+,18+,19+,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.435 g/mol  logS: -2.21242  SlogP: 0.1118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228021  Sterimol/B1: 2.16427  Sterimol/B2: 4.11524  Sterimol/B3: 5.6668
  Sterimol/B4: 12.6013  Sterimol/L: 16.6179 
 
 Surface and Volume Properties
  Accessible surface: 739.818  Positive charged surface: 490.478  Negative charged surface: 249.341  Volume: 413.75
  Hydrophobic surface: 553.125  Hydrophilic surface: 186.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.