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NCID-ZINC05882732

 MMsINC code: MMs02509053
Type: Neutral
Formula: C18H24O10
SMILES:   O1C(CO)C(O)C(O)C(O)C1OCC(O)COC(=O)\C=C\c1ccc(O)cc1
InChI:   InChI=1/C18H24O10/c19-7-13-15(23)16(24)17(25)18(28-13)27-9-12(21)8-26-14(22)6-3-10-1-4-11(20)5-2-10/h1-6,12-13,15-21,23-25H,7-9H2/b6-3+/t12-,13-,15+,16+,17+,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.38 g/mol  logS: -1.21263  SlogP: -1.874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237145  Sterimol/B1: 2.8336  Sterimol/B2: 3.82781  Sterimol/B3: 4.25803
  Sterimol/B4: 5.58519  Sterimol/L: 21.6771 
 
 Surface and Volume Properties
  Accessible surface: 693.915  Positive charged surface: 475.832  Negative charged surface: 218.083  Volume: 352.375
  Hydrophobic surface: 390.26  Hydrophilic surface: 303.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 9  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.