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NCID-ZINC05338940

 MMsINC code: MMs02452119
Type: Neutral
Formula: C23H26O8
SMILES:   O1C(C(O)COC(=O)c2ccccc2)C(OC1(C)C)C(O)COC(=O)c1ccccc1
InChI:   InChI=1/C23H26O8/c1-23(2)30-19(17(24)13-28-21(26)15-9-5-3-6-10-15)20(31-23)18(25)14-29-22(27)16-11-7-4-8-12-16/h3-12,17-20,24-25H,13-14H2,1-2H3/t17-,18-,19+,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.453 g/mol  logS: -4.6821  SlogP: 1.9423  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498934  Sterimol/B1: 2.09949  Sterimol/B2: 2.81312  Sterimol/B3: 4.45622
  Sterimol/B4: 10.1937  Sterimol/L: 21.7544 
 
 Surface and Volume Properties
  Accessible surface: 742.586  Positive charged surface: 447.105  Negative charged surface: 295.481  Volume: 401.75
  Hydrophobic surface: 565.495  Hydrophilic surface: 177.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.