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PUBCHEM-ZINC04577316

 MMsINC code: MMs03137112
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.397 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: 0.0336608  Sterimol/B1: 2.10023  Sterimol/B2: 3.96564  Sterimol/B3: 5.24842
  Sterimol/B4: 7.51649  Sterimol/L: 21.3915 
 
 Surface and Volume Properties
  Accessible surface: 753.086  Positive charged surface: 584.937  Negative charged surface: 168.149  Volume: 431.25
  Hydrophobic surface: 598.127  Hydrophilic surface: 154.959
 
 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.