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NCID-ZINC05618496

 MMsINC code: MMs02480889
Type: Neutral
Formula: C20H36O14
SMILES:   O1C(CO)C(O)C2OCCOCCOC3C(OCCOCCOC2C1O)C(O)C(OC3O)CO
InChI:   InChI=1/C20H36O14/c21-9-11-13(23)15-17(19(25)33-11)32-8-4-28-2-6-30-16-14(24)12(10-22)34-20(26)18(16)31-7-3-27-1-5-29-15/h11-26H,1-10H2/t11-,12-,13+,14+,15+,16+,17+,18+,19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=252.969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 500.494 g/mol  logS: 0.2756  SlogP: -4.2852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601318  Sterimol/B1: 2.55467  Sterimol/B2: 3.83406  Sterimol/B3: 3.97008
  Sterimol/B4: 7.96706  Sterimol/L: 21.5251 
 
 Surface and Volume Properties
  Accessible surface: 726.863  Positive charged surface: 620.145  Negative charged surface: 106.718  Volume: 435.125
  Hydrophobic surface: 454.856  Hydrophilic surface: 272.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 14  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: 3  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.