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PUBCHEM-ZINC05275298

 MMsINC code: MMs03229864
Type: Neutral
Formula: C21H36O2
SMILES:   OC1CC2C3C(CCC2(C)C1C(O)C)C1(C(CC3)CCCC1)C
InChI:   InChI=1/C21H36O2/c1-13(22)19-18(23)12-17-15-8-7-14-6-4-5-10-20(14,2)16(15)9-11-21(17,19)3/h13-19,22-23H,4-12H2,1-3H3/t13-,14+,15-,16+,17-,18+,19-,20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.517 g/mol  logS: -7.25011  SlogP: 4.387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123315  Sterimol/B1: 3.16891  Sterimol/B2: 3.30505  Sterimol/B3: 4.20154
  Sterimol/B4: 5.29486  Sterimol/L: 15.4474 
 
 Surface and Volume Properties
  Accessible surface: 531.563  Positive charged surface: 416.279  Negative charged surface: 115.284  Volume: 340.25
  Hydrophobic surface: 413.215  Hydrophilic surface: 118.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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.