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PUBCHEM-ZINC05230985

 MMsINC code: MMs03226231
Type: Neutral
Formula: C22H34O2
SMILES:   OC1CC2=CCC3C4CC(C(C)C)C(=O)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C22H34O2/c1-13(2)17-12-19-16-6-5-14-11-15(23)7-9-21(14,3)18(16)8-10-22(19,4)20(17)24/h5,13,15-19,23H,6-12H2,1-4H3/t15-,16-,17+,18-,19-,21+,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.512 g/mol  logS: -4.74313  SlogP: 4.7613  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173256  Sterimol/B1: 2.4324  Sterimol/B2: 2.92109  Sterimol/B3: 5.63504
  Sterimol/B4: 6.86939  Sterimol/L: 13.5857 
 
 Surface and Volume Properties
  Accessible surface: 542.081  Positive charged surface: 400.839  Negative charged surface: 141.242  Volume: 345.125
  Hydrophobic surface: 401.921  Hydrophilic surface: 140.16
 
 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.