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PUBCHEM-ZINC04577310

 MMsINC code: MMs03137110
Type: Neutral
Formula: C24H32O8
SMILES:   O1CCOc2cc(ccc2OCCOCCOc2c(OCC1)cc(cc2)C(O)C)C(O)C
InChI:   InChI=1/C24H32O8/c1-17(25)19-3-5-21-23(15-19)31-13-9-28-10-14-32-24-16-20(18(2)26)4-6-22(24)30-12-8-27-7-11-29-21/h3-6,15-18,25-26H,7-14H2,1-2H3/t17-,18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.512 g/mol  logS: -4.01132  SlogP: 3.2464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0269853  Sterimol/B1: 2.81166  Sterimol/B2: 4.14315  Sterimol/B3: 4.16245
  Sterimol/B4: 7.3594  Sterimol/L: 21.4041 
 
 Surface and Volume Properties
  Accessible surface: 748.295  Positive charged surface: 581.76  Negative charged surface: 166.535  Volume: 428.75
  Hydrophobic surface: 591.616  Hydrophilic surface: 156.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.