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NCID-ZINC01669371

 MMsINC code: MMs02305474
Type: Neutral
Formula: C22H26O7
SMILES:   O1CC2C(O)(COC2c2cc(OC)c(OC)cc2)C1c1cc(OC)c(OC)cc1
InChI:   InChI=1/C22H26O7/c1-24-16-7-5-13(9-18(16)26-3)20-15-11-28-21(22(15,23)12-29-20)14-6-8-17(25-2)19(10-14)27-4/h5-10,15,20-21,23H,11-12H2,1-4H3/t15-,20-,21-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.443 g/mol  logS: -3.78461  SlogP: 3.1021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134943  Sterimol/B1: 2.10988  Sterimol/B2: 2.7185  Sterimol/B3: 5.86774
  Sterimol/B4: 7.51275  Sterimol/L: 16.9162 
 
 Surface and Volume Properties
  Accessible surface: 672.091  Positive charged surface: 545.117  Negative charged surface: 126.973  Volume: 376
  Hydrophobic surface: 590.358  Hydrophilic surface: 81.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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.