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PUBCHEM-ZINC04543421

 MMsINC code: MMs03131570
Type: Neutral
Formula: C21H24O8
SMILES:   O1C(CO)C(O)C(O)C(O)C1Oc1cc(cc(O)c1)\C=C\c1ccc(OC)cc1
InChI:   InChI=1/C21H24O8/c1-27-15-6-4-12(5-7-15)2-3-13-8-14(23)10-16(9-13)28-21-20(26)19(25)18(24)17(11-22)29-21/h2-10,17-26H,11H2,1H3/b3-2+/t17-,18+,19+,20+,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.415 g/mol  logS: -3.35992  SlogP: 0.7499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322121  Sterimol/B1: 2.74933  Sterimol/B2: 3.28059  Sterimol/B3: 3.94285
  Sterimol/B4: 7.00199  Sterimol/L: 20.4504 
 
 Surface and Volume Properties
  Accessible surface: 684.059  Positive charged surface: 474.43  Negative charged surface: 209.628  Volume: 368.625
  Hydrophobic surface: 463.301  Hydrophilic surface: 220.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  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.