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NCID-ZINC05430615

 MMsINC code: MMs02460767
Type: Neutral
Formula: C22H24O9
SMILES:   O1C(CO)C(O)C(O)C(O)C1Oc1cc(OC)c(cc1)\C=C/C(=O)c1ccc(O)cc1
InChI:   InChI=1/C22H24O9/c1-29-17-10-15(30-22-21(28)20(27)19(26)18(11-23)31-22)8-4-13(17)5-9-16(25)12-2-6-14(24)7-3-12/h2-10,18-24,26-28H,11H2,1H3/b9-5-/t18-,19+,20+,21-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.425 g/mol  logS: -3.06437  SlogP: 0.4756  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.127917  Sterimol/B1: 2.49465  Sterimol/B2: 3.51622  Sterimol/B3: 6.77886
  Sterimol/B4: 9.43007  Sterimol/L: 18.1201 
 
 Surface and Volume Properties
  Accessible surface: 695.223  Positive charged surface: 495.08  Negative charged surface: 200.144  Volume: 384.5
  Hydrophobic surface: 452.098  Hydrophilic surface: 243.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 9  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.