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PUBCHEM-ZINC04201918

 MMsINC code: MMs03098671
Type: Neutral
Formula: C27H38O7
SMILES:   O1C(COC12CCCCC2)C1OC2OC3(OC2C1OCc1ccc(OCC)cc1)CCCCC3
InChI:   InChI=1/C27H38O7/c1-2-28-20-11-9-19(10-12-20)17-29-23-22(21-18-30-26(32-21)13-5-3-6-14-26)31-25-24(23)33-27(34-25)15-7-4-8-16-27/h9-12,21-25H,2-8,13-18H2,1H3/t21-,22+,23+,24+,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.594 g/mol  logS: -5.97332  SlogP: 5.1134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0944269  Sterimol/B1: 2.51159  Sterimol/B2: 4.64235  Sterimol/B3: 4.65361
  Sterimol/B4: 10.6167  Sterimol/L: 19.1272 
 
 Surface and Volume Properties
  Accessible surface: 778.184  Positive charged surface: 579.528  Negative charged surface: 198.656  Volume: 462.75
  Hydrophobic surface: 697.167  Hydrophilic surface: 81.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.