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PUBCHEM-ZINC04532930

 MMsINC code: MMs03130463
Type: Neutral
Formula: C21H30O2
SMILES:   OC1(CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C)C=C
InChI:   InChI=1/C21H30O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h4,13,16-18,23H,1,5-12H2,2-3H3/t16-,17+,18-,19-,20-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.469 g/mol  logS: -4.9603  SlogP: 4.4354  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.17049  Sterimol/B1: 2.26165  Sterimol/B2: 3.2597  Sterimol/B3: 5.34617
  Sterimol/B4: 5.36614  Sterimol/L: 14.2787 
 
 Surface and Volume Properties
  Accessible surface: 514.625  Positive charged surface: 347.681  Negative charged surface: 166.944  Volume: 325.5
  Hydrophobic surface: 376.941  Hydrophilic surface: 137.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.