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PUBCHEM-ZINC04533165

 MMsINC code: MMs03130601
Type: Neutral
Formula: C23H36O5
SMILES:   O(C(=O)C)C1CC2CCC3C(CCC4(C)C(CCC34O)C(OC)=O)C2(CC1)C
InChI:   InChI=1/C23H36O5/c1-14(24)28-16-7-10-21(2)15(13-16)5-6-18-17(21)8-11-22(3)19(20(25)27-4)9-12-23(18,22)26/h15-19,26H,5-13H2,1-4H3/t15-,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)=156.04 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.536 g/mol  logS: -4.41846  SlogP: 3.8649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12421  Sterimol/B1: 2.97928  Sterimol/B2: 4.20189  Sterimol/B3: 5.3789
  Sterimol/B4: 5.94298  Sterimol/L: 17.3008 
 
 Surface and Volume Properties
  Accessible surface: 621.189  Positive charged surface: 464.982  Negative charged surface: 156.207  Volume: 387.625
  Hydrophobic surface: 498.939  Hydrophilic surface: 122.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.