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NANOSIN-ZINC04256139

 MMsINC code: MMs02204546
Type: Neutral
Formula: C24H32O8
SMILES:   O1CCOc2cc(ccc2OCCOCCOc2cc(ccc2OCC1)C(O)C)C(O)C
InChI:   InChI=1/C24H32O8/c1-17(25)19-3-5-21-23(15-19)31-13-9-27-8-12-30-22-6-4-20(18(2)26)16-24(22)32-14-10-28-7-11-29-21/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)=150.126 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: 0.0423667  Sterimol/B1: 1.97812  Sterimol/B2: 5.26992  Sterimol/B3: 5.44732
  Sterimol/B4: 6.5054  Sterimol/L: 21.5754 
 
 Surface and Volume Properties
  Accessible surface: 753.606  Positive charged surface: 584.355  Negative charged surface: 169.25  Volume: 435.75
  Hydrophobic surface: 595.648  Hydrophilic surface: 157.958
 
 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.