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NCID-ZINC05732531

 MMsINC code: MMs02491566
Type: Neutral
Formula: C20H22O6
SMILES:   O1C(OC(C2OC(OC2C1CO)c1ccccc1)CO)c1ccccc1
InChI:   InChI=1/C20H22O6/c21-11-15-17-18(26-20(25-17)14-9-5-2-6-10-14)16(12-22)24-19(23-15)13-7-3-1-4-8-13/h1-10,15-22H,11-12H2/t15-,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)=139.365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.39 g/mol  logS: -3.35096  SlogP: 2.1276  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0608949  Sterimol/B1: 3.2238  Sterimol/B2: 3.70983  Sterimol/B3: 5.16629
  Sterimol/B4: 5.83888  Sterimol/L: 17.9941 
 
 Surface and Volume Properties
  Accessible surface: 593.444  Positive charged surface: 383.145  Negative charged surface: 210.299  Volume: 333.875
  Hydrophobic surface: 475.136  Hydrophilic surface: 118.308
 
 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.