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PUBCHEM-ZINC05229293

 MMsINC code: MMs03226028
Type: Neutral
Formula: C24H38O4
SMILES:   O1C2(C(OC1(C)C)CC1C3C(CCC12C)C1(C(CC(O)CC1)CC3)C)C(=O)C
InChI:   InChI=1/C24H38O4/c1-14(25)24-20(27-21(2,3)28-24)13-19-17-7-6-15-12-16(26)8-10-22(15,4)18(17)9-11-23(19,24)5/h15-20,26H,6-13H2,1-5H3/t15-,16-,17-,18+,19-,20+,22-,23-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=204.766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.564 g/mol  logS: -6.1364  SlogP: 4.4792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108157  Sterimol/B1: 2.10484  Sterimol/B2: 3.1737  Sterimol/B3: 4.98749
  Sterimol/B4: 6.9687  Sterimol/L: 16.9361 
 
 Surface and Volume Properties
  Accessible surface: 591.919  Positive charged surface: 418.28  Negative charged surface: 173.639  Volume: 389.25
  Hydrophobic surface: 442.426  Hydrophilic surface: 149.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.