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NCID-ZINC05432366

 MMsINC code: MMs02461340
Type: Neutral
Formula: C22H26O10
SMILES:   O1C(CO)C(O)C(O)C(O)C1OC(CC=C(C)C)C1=CC(=O)c2c(C1=O)c(O)ccc2O
InChI:   InChI=1/C22H26O10/c1-9(2)3-6-14(31-22-21(30)20(29)19(28)15(8-23)32-22)10-7-13(26)16-11(24)4-5-12(25)17(16)18(10)27/h3-5,7,14-15,19-25,28-30H,6,8H2,1-2H3/t14-,15+,19-,20-,21-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.44 g/mol  logS: -2.79214  SlogP: -0.0554  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.236361  Sterimol/B1: 2.32552  Sterimol/B2: 4.50263  Sterimol/B3: 4.81252
  Sterimol/B4: 9.98072  Sterimol/L: 15.0104 
 
 Surface and Volume Properties
  Accessible surface: 663.092  Positive charged surface: 460.654  Negative charged surface: 202.438  Volume: 397.125
  Hydrophobic surface: 364.222  Hydrophilic surface: 298.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 10  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.