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PUBCHEM-ZINC05229064

 MMsINC code: MMs03225981
Type: Neutral
Formula: C22H36O2
SMILES:   OC1(CCC2C3C(CCC12C)C1(C(CC(CC1)C(=O)C)CC3)C)C
InChI:   InChI=1/C22H36O2/c1-14(23)15-7-10-20(2)16(13-15)5-6-17-18(20)8-11-21(3)19(17)9-12-22(21,4)24/h15-19,24H,5-13H2,1-4H3/t15-,16+,17+,18-,19+,20+,21+,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.528 g/mol  logS: -5.90426  SlogP: 4.9853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187216  Sterimol/B1: 2.42638  Sterimol/B2: 2.5857  Sterimol/B3: 5.95947
  Sterimol/B4: 6.39633  Sterimol/L: 15.0212 
 
 Surface and Volume Properties
  Accessible surface: 541.094  Positive charged surface: 394.575  Negative charged surface: 146.52  Volume: 352.5
  Hydrophobic surface: 440.535  Hydrophilic surface: 100.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.