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NCID-ZINC04963557

 MMsINC code: MMs02420197
Type: Neutral
Formula: C20H20O6
SMILES:   O1C2C(OC1c1ccccc1)C1OC(OC1C(O)C2O)c1ccccc1
InChI:   InChI=1/C20H20O6/c21-13-14(22)16-18(26-20(24-16)12-9-5-2-6-10-12)17-15(13)23-19(25-17)11-7-3-1-4-8-11/h1-10,13-22H/t13-,14+,15+,16-,17-,18+,19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.374 g/mol  logS: -3.4998  SlogP: 1.8784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0957853  Sterimol/B1: 2.71597  Sterimol/B2: 2.73063  Sterimol/B3: 4.77263
  Sterimol/B4: 8.45022  Sterimol/L: 17.0634 
 
 Surface and Volume Properties
  Accessible surface: 594.522  Positive charged surface: 350.459  Negative charged surface: 244.063  Volume: 322.625
  Hydrophobic surface: 473.911  Hydrophilic surface: 120.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.