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PUBCHEM-ZINC04098692

 MMsINC code: MMs03091177
Type: Neutral
Formula: C22H22O10
SMILES:   O1C(CO)C(O)C(O)C(O)C1Oc1c(cc2c(c1OC)C(=O)c1c(cccc1O)C2=O)C
InChI:   InChI=1/C22H22O10/c1-8-6-10-14(17(27)13-9(15(10)25)4-3-5-11(13)24)21(30-2)20(8)32-22-19(29)18(28)16(26)12(7-23)31-22/h3-6,12,16,18-19,22-24,26,28-29H,7H2,1-2H3/t12-,16-,18+,19-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.61 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.408 g/mol  logS: -3.14633  SlogP: -0.33668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106163  Sterimol/B1: 2.43011  Sterimol/B2: 3.74046  Sterimol/B3: 4.78946
  Sterimol/B4: 8.46559  Sterimol/L: 17.5628 
 
 Surface and Volume Properties
  Accessible surface: 653.061  Positive charged surface: 453.007  Negative charged surface: 200.054  Volume: 385.25
  Hydrophobic surface: 396.055  Hydrophilic surface: 257.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 10  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.