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NCID-ZINC04722025

 MMsINC code: MMs02397368
Type: Neutral
Formula: C25H26O6
SMILES:   O1C(COC(c2ccccc2)(c2ccccc2)c2ccccc2)C(O)C(O)C(O)C1O
InChI:   InChI=1/C25H26O6/c26-21-20(31-24(29)23(28)22(21)27)16-30-25(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15,20-24,26-29H,16H2/t20-,21+,22+,23+,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=175.851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.477 g/mol  logS: -4.39893  SlogP: 2.1065  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.313975  Sterimol/B1: 2.46716  Sterimol/B2: 2.88727  Sterimol/B3: 8.2181
  Sterimol/B4: 9.01289  Sterimol/L: 14.9733 
 
 Surface and Volume Properties
  Accessible surface: 672.98  Positive charged surface: 432.589  Negative charged surface: 240.391  Volume: 399
  Hydrophobic surface: 511.181  Hydrophilic surface: 161.799
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.