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PUBCHEM-ZINC06032194

 MMsINC code: MMs03504885
Type: Neutral
Formula: C20H16O8
SMILES:   O(C)C1C(O)(C)C(=O)c2c(C1O)c(O)c1c(c2)C(=O)c2c(C1=O)c(O)ccc2
InChI:   InChI=1/C20H16O8/c1-20(27)18(26)9-6-8-12(16(24)13(9)17(25)19(20)28-2)15(23)11-7(14(8)22)4-3-5-10(11)21/h3-6,17,19,21,24-25,27H,1-2H3/t17-,19+,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.34 g/mol  logS: -3.65318  SlogP: 0.9644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0344955  Sterimol/B1: 2.80533  Sterimol/B2: 3.08147  Sterimol/B3: 3.67014
  Sterimol/B4: 6.2034  Sterimol/L: 16.3598 
 
 Surface and Volume Properties
  Accessible surface: 557.818  Positive charged surface: 355.182  Negative charged surface: 202.636  Volume: 325.125
  Hydrophobic surface: 314.403  Hydrophilic surface: 243.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  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.