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NCID-ZINC05618495

 MMsINC code: MMs02480888
Type: Neutral
Formula: C22H40O14
SMILES:   O1C(CO)C(O)C2OCCOCCOC3C(OCCOCCOC2C1OC)C(O)C(OC3OC)CO
InChI:   InChI=1/C22H40O14/c1-27-21-19-17(15(25)13(11-23)35-21)31-7-3-30-6-10-34-20-18(32-8-4-29-5-9-33-19)16(26)14(12-24)36-22(20)28-2/h13-26H,3-12H2,1-2H3/t13-,14-,15+,16+,17+,18+,19+,20+,21-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=270.477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 528.548 g/mol  logS: -0.41476  SlogP: -2.977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115215  Sterimol/B1: 2.14025  Sterimol/B2: 4.52148  Sterimol/B3: 6.36524
  Sterimol/B4: 7.08604  Sterimol/L: 18.6518 
 
 Surface and Volume Properties
  Accessible surface: 759.801  Positive charged surface: 681.924  Negative charged surface: 77.8766  Volume: 471
  Hydrophobic surface: 570.016  Hydrophilic surface: 189.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.