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NCID-ZINC05411172

 MMsINC code: MMs02460159
Type: Neutral
Formula: C25H42O8
SMILES:   O1C(C(C(O)C(\C=C/C=C(/C(OC)=O)\C)C)C)C(C)C(OC(=O)C)C(C)C1CC(
OC)OC
InChI:   InChI=1/C25H42O8/c1-14(11-10-12-15(2)25(28)31-9)22(27)17(4)24-18(5)23(32-19(6)26)16(3)20(33-24)13-21(29-7)30-8/h10-12,14,16-18,20-24,27H,13H2,1-9H3/b11-10-,15-12+/t14-,16+,17-,18+,20+,22+,23+,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.603 g/mol  logS: -3.50731  SlogP: 3.2753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15043  Sterimol/B1: 2.26776  Sterimol/B2: 5.19367  Sterimol/B3: 7.95138
  Sterimol/B4: 8.58848  Sterimol/L: 18.9508 
 
 Surface and Volume Properties
  Accessible surface: 777.812  Positive charged surface: 567.646  Negative charged surface: 210.166  Volume: 474.625
  Hydrophobic surface: 597.856  Hydrophilic surface: 179.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.