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PUBCHEM-ZINC04530984

 MMsINC code: MMs03129754
Type: Neutral
Formula: C22H34O2
SMILES:   OC1CC2CCC3C4CC(C)=C(C(=O)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C22H34O2/c1-13-11-19-17-6-5-15-12-16(24)7-9-21(15,3)18(17)8-10-22(19,4)20(13)14(2)23/h15-19,24H,5-12H2,1-4H3/t15-,16-,17-,18+,19-,21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.8 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.512 g/mol  logS: -6.45181  SlogP: 4.9054  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.117615  Sterimol/B1: 2.65225  Sterimol/B2: 2.71717  Sterimol/B3: 4.78568
  Sterimol/B4: 6.42782  Sterimol/L: 15.5456 
 
 Surface and Volume Properties
  Accessible surface: 550.744  Positive charged surface: 390.74  Negative charged surface: 160.004  Volume: 348.625
  Hydrophobic surface: 439.284  Hydrophilic surface: 111.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.