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NCID-ZINC04804409

 MMsINC code: MMs02408642
Type: Neutral
Formula: C21H26NO10+
SMILES:   O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1[n+]1cc(ccc1)C(
=O)C
InChI:   InChI=1/C21H26NO10/c1-11(23)16-7-6-8-22(9-16)21-20(31-15(5)27)19(30-14(4)26)18(29-13(3)25)17(32-21)10-28-12(2)24/h6-9,17-21H,10H2,1-5H3/q+1/t17-,18+,19+,20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.436 g/mol  logS: -2.14296  SlogP: 0.5278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.281952  Sterimol/B1: 2.90766  Sterimol/B2: 3.35366  Sterimol/B3: 7.6992
  Sterimol/B4: 9.13846  Sterimol/L: 14.5775 
 
 Surface and Volume Properties
  Accessible surface: 717.466  Positive charged surface: 438.372  Negative charged surface: 279.094  Volume: 401.625
  Hydrophobic surface: 548.374  Hydrophilic surface: 169.092
 
 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.