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PUBCHEM-ZINC06116882

 MMsINC code: MMs03545865
Type: Neutral
Formula: C22H20O6
SMILES:   O1C(CO)C(O)C(O)C(O)C1Oc1c2c3c(-c4c(-c3ccc2)cccc4)cc1
InChI:   InChI=1/C22H20O6/c23-10-17-19(24)20(25)21(26)22(28-17)27-16-9-8-14-12-5-2-1-4-11(12)13-6-3-7-15(16)18(13)14/h1-9,17,19-26H,10H2/t17-,19-,20+,21-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=191.74 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.396 g/mol  logS: -5.88245  SlogP: 1.6659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0444129  Sterimol/B1: 3.07017  Sterimol/B2: 3.85574  Sterimol/B3: 4.32519
  Sterimol/B4: 6.77483  Sterimol/L: 17.4789 
 
 Surface and Volume Properties
  Accessible surface: 611.399  Positive charged surface: 367.217  Negative charged surface: 211.265  Volume: 346
  Hydrophobic surface: 442.586  Hydrophilic surface: 168.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.