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IBS-ZINC02111446

 MMsINC code: MMs01787638
Type: Neutral
Formula: C18H22O8
SMILES:   O1C(CO)C(O)C(O)C(O)C1Oc1c2c(OC(=O)C=C2CC)cc(c1)C
InChI:   InChI=1/C18H22O8/c1-3-9-6-13(20)24-10-4-8(2)5-11(14(9)10)25-18-17(23)16(22)15(21)12(7-19)26-18/h4-6,12,15-19,21-23H,3,7H2,1-2H3/t12-,15-,16+,17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.366 g/mol  logS: -3.50297  SlogP: -0.11388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113959  Sterimol/B1: 2.33155  Sterimol/B2: 3.27463  Sterimol/B3: 4.41053
  Sterimol/B4: 9.27687  Sterimol/L: 15.2458 
 
 Surface and Volume Properties
  Accessible surface: 565.105  Positive charged surface: 370.317  Negative charged surface: 194.787  Volume: 323.625
  Hydrophobic surface: 329.798  Hydrophilic surface: 235.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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.