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PUBCHEM-ZINC04655193

 MMsINC code: MMs03147558
Type: Neutral
Formula: C22H32O2
SMILES:   O=C1CCC2(C(=C1)C(CC1C3CCC(C(=O)C)C3(CCC12)C)C)C
InChI:   InChI=1/C22H32O2/c1-13-11-16-18-6-5-17(14(2)23)21(18,3)10-8-19(16)22(4)9-7-15(24)12-20(13)22/h12-13,16-19H,5-11H2,1-4H3/t13-,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)=172.464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.496 g/mol  logS: -6.53082  SlogP: 4.9695  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.209051  Sterimol/B1: 2.43438  Sterimol/B2: 3.41961  Sterimol/B3: 4.54793
  Sterimol/B4: 7.47752  Sterimol/L: 13.1497 
 
 Surface and Volume Properties
  Accessible surface: 512.34  Positive charged surface: 352.462  Negative charged surface: 159.878  Volume: 338.625
  Hydrophobic surface: 404.902  Hydrophilic surface: 107.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.