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PUBCHEM-ZINC06066948

 MMsINC code: MMs03519850
Type: Neutral
Formula: C20H32O4
SMILES:   O1C2CC(CCC3(OC3CC\C(=C/CCC2(O)C)\C)C)C(C)C1=O
InChI:   InChI=1/C20H32O4/c1-13-6-5-10-19(3,22)17-12-15(14(2)18(21)23-17)9-11-20(4)16(24-20)8-7-13/h6,14-17,22H,5,7-12H2,1-4H3/b13-6+/t14-,15+,16-,17+,19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.472 g/mol  logS: -2.80868  SlogP: 3.7632  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.214381  Sterimol/B1: 3.44568  Sterimol/B2: 3.74995  Sterimol/B3: 5.27242
  Sterimol/B4: 6.15779  Sterimol/L: 12.7917 
 
 Surface and Volume Properties
  Accessible surface: 518.408  Positive charged surface: 336.138  Negative charged surface: 182.27  Volume: 343.625
  Hydrophobic surface: 407.106  Hydrophilic surface: 111.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.