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NCID-ZINC05553876

 MMsINC code: MMs02474960
Type: Neutral
Formula: C20H26O8
SMILES:   O1C(C2C(=CC1=O)C1(C3C(OC(=O)C3(CCC1O)C)C2O)C)C(C(OC)=O)C
InChI:   InChI=1/C20H26O8/c1-8(17(24)26-4)14-12-9(7-11(22)27-14)20(3)10(21)5-6-19(2)16(20)15(13(12)23)28-18(19)25/h7-8,10,12-16,21,23H,5-6H2,1-4H3/t8-,10-,12-,13-,14-,15+,16+,19+,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.42 g/mol  logS: -1.75728  SlogP: 0.3469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223554  Sterimol/B1: 4.35874  Sterimol/B2: 4.40164  Sterimol/B3: 4.74705
  Sterimol/B4: 6.25755  Sterimol/L: 13.2202 
 
 Surface and Volume Properties
  Accessible surface: 563.934  Positive charged surface: 383.425  Negative charged surface: 180.509  Volume: 347.125
  Hydrophobic surface: 319.601  Hydrophilic surface: 244.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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.