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PUBCHEM-ZINC04654750

 MMsINC code: MMs03147336
Type: Neutral
Formula: C22H20O8
SMILES:   OC1(CC(O)c2c(cc3c(C(=O)c4c(cccc4O)C3=O)c2O)C1C(OC)=O)CC
InChI:   InChI=1/C22H20O8/c1-3-22(29)8-13(24)15-10(17(22)21(28)30-2)7-11-16(20(15)27)19(26)14-9(18(11)25)5-4-6-12(14)23/h4-7,13,17,23-24,27,29H,3,8H2,1-2H3/t13-,17-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.394 g/mol  logS: -3.92693  SlogP: 1.8035  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0662447  Sterimol/B1: 2.99818  Sterimol/B2: 4.00162  Sterimol/B3: 4.1956
  Sterimol/B4: 6.87905  Sterimol/L: 17.2797 
 
 Surface and Volume Properties
  Accessible surface: 610.415  Positive charged surface: 406.659  Negative charged surface: 203.756  Volume: 358.75
  Hydrophobic surface: 373.795  Hydrophilic surface: 236.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.