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NCID-ZINC05004185

MMsINC code: MMs02426446

Type: Neutral
Formula: C20H22O6
SMILES:   O1C(C2OC(OC2CO)c2ccccc2)C(OC1c1ccccc1)CO
InChI:   InChI=1/C20H22O6/c21-11-15-17(25-19(23-15)13-7-3-1-4-8-13)18-16(12-22)24-20(26-18)14-9-5-2-6-10-14/h1-10,15-22H,11-12H2/t15-,16-,17-,18+,19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=115.208 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: 0.0782402  Sterimol/B1: 3.69015  Sterimol/B2: 3.79895  Sterimol/B3: 4.49902
  Sterimol/B4: 6.5733  Sterimol/L: 18.3382 
 
 Surface and Volume Properties
  Accessible surface: 622.595  Positive charged surface: 389.124  Negative charged surface: 233.471  Volume: 336.75
  Hydrophobic surface: 493.945  Hydrophilic surface: 128.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.