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AURORAFEINCHEMIE-ZINC03956780

 MMsINC code: MMs00458521
Type: Neutral
Formula: C22H26O6
SMILES:   O1C2C(OC(OC2)C)C(OCc2ccccc2)C(OCc2ccccc2)C1O
InChI:   InChI=1/C22H26O6/c1-15-24-14-18-19(27-15)20(25-12-16-8-4-2-5-9-16)21(22(23)28-18)26-13-17-10-6-3-7-11-17/h2-11,15,18-23H,12-14H2,1H3/t15-,18-,19+,20-,21+,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.64 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.444 g/mol  logS: -4.02335  SlogP: 3.1686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121161  Sterimol/B1: 2.5447  Sterimol/B2: 4.97626  Sterimol/B3: 6.67957
  Sterimol/B4: 7.16758  Sterimol/L: 15.2719 
 
 Surface and Volume Properties
  Accessible surface: 632.725  Positive charged surface: 398.025  Negative charged surface: 234.7  Volume: 372.5
  Hydrophobic surface: 515.17  Hydrophilic surface: 117.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.