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NCID-ZINC06040939

 MMsINC code: MMs02519164
Type: Neutral
Formula: C23H26O10
SMILES:   O1C(C(=O)CC1c1ccc(O)cc1OC1OC(CO)C(O)C(O)C1O)c1ccc(OC)cc1
InChI:   InChI=1/C23H26O10/c1-30-13-5-2-11(3-6-13)22-15(26)9-17(31-22)14-7-4-12(25)8-16(14)32-23-21(29)20(28)19(27)18(10-24)33-23/h2-8,17-25,27-29H,9-10H2,1H3/t17-,18-,19+,20+,21+,22+,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.451 g/mol  logS: -2.73195  SlogP: 0.5423  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12663  Sterimol/B1: 2.7437  Sterimol/B2: 3.63739  Sterimol/B3: 5.9899
  Sterimol/B4: 9.51283  Sterimol/L: 16.7379 
 
 Surface and Volume Properties
  Accessible surface: 707.816  Positive charged surface: 486.619  Negative charged surface: 221.197  Volume: 409.5
  Hydrophobic surface: 452.826  Hydrophilic surface: 254.99
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 10  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.