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PUBCHEM-ZINC05018530

 MMsINC code: MMs03189873
Type: Neutral
Formula: C21H36O
SMILES:   OC(CCC1(C)C2(C(CCC1=C)C(CCC2)(C)C)C)(C=C)C
InChI:   InChI=1/C21H36O/c1-8-19(5,22)14-15-20(6)16(2)10-11-17-18(3,4)12-9-13-21(17,20)7/h8,17,22H,1-2,9-15H2,3-7H3/t17-,19+,20+,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.518 g/mol  logS: -7.41377  SlogP: 5.8925  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.262749  Sterimol/B1: 2.24723  Sterimol/B2: 2.90252  Sterimol/B3: 6.37856
  Sterimol/B4: 6.72044  Sterimol/L: 14.8062 
 
 Surface and Volume Properties
  Accessible surface: 534.87  Positive charged surface: 354.89  Negative charged surface: 179.981  Volume: 345.125
  Hydrophobic surface: 370.731  Hydrophilic surface: 164.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.