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PUBCHEM-ZINC05963958

MMsINC code: MMs03464286

Type: Neutral
Formula: C22H36O
SMILES:   OC1CCC2(C(CCC3=C2CCC2(CCCC23C)C)C1(C)C)C
InChI:   InChI=1/C22H36O/c1-19(2)17-8-7-16-15(21(17,4)14-10-18(19)23)9-13-20(3)11-6-12-22(16,20)5/h17-18,23H,6-14H2,1-5H3/t17-,18+,20+,21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=180.708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.529 g/mol  logS: -6.63568  SlogP: 5.8705  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17426  Sterimol/B1: 2.25997  Sterimol/B2: 2.87713  Sterimol/B3: 4.78459
  Sterimol/B4: 6.16146  Sterimol/L: 13.6953 
 
 Surface and Volume Properties
  Accessible surface: 516.888  Positive charged surface: 379.711  Negative charged surface: 137.176  Volume: 342.375
  Hydrophobic surface: 402.888  Hydrophilic surface: 114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.