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PUBCHEM-ZINC06563102

 MMsINC code: MMs03797105
Type: Neutral
Formula: C23H36O6
SMILES:   O(C(=O)C)C1CC2CCC3C(CCC4(C)C3(O)C(O)CC4C(OC)=O)C2(CC1)C
InChI:   InChI=1/C23H36O6/c1-13(24)29-15-7-9-21(2)14(11-15)5-6-17-16(21)8-10-22(3)18(20(26)28-4)12-19(25)23(17,22)27/h14-19,25,27H,5-12H2,1-4H3/t14-,15+,16+,17-,18-,19-,21-,22+,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.535 g/mol  logS: -4.01415  SlogP: 2.8357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.224192  Sterimol/B1: 2.38477  Sterimol/B2: 3.28221  Sterimol/B3: 6.12924
  Sterimol/B4: 8.04929  Sterimol/L: 14.9295 
 
 Surface and Volume Properties
  Accessible surface: 629.561  Positive charged surface: 470.097  Negative charged surface: 159.465  Volume: 393.625
  Hydrophobic surface: 476.322  Hydrophilic surface: 153.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.