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PUBCHEM-ZINC00519235

 MMsINC code: MMs02699286
Type: Neutral
Formula: C15H24O2
SMILES:   O1CC2(CO)C(C(C(=CC2C)C)C1\C=C\C)C
InChI:   InChI=1/C15H24O2/c1-5-6-13-14-10(2)7-11(3)15(8-16,9-17-13)12(14)4/h5-7,11-14,16H,8-9H2,1-4H3/b6-5+/t11-,12+,13-,14+,15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.355 g/mol  logS: -2.31267  SlogP: 2.7883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192085  Sterimol/B1: 3.03836  Sterimol/B2: 4.02106  Sterimol/B3: 4.32178
  Sterimol/B4: 6.14726  Sterimol/L: 12.5315 
 
 Surface and Volume Properties
  Accessible surface: 440.937  Positive charged surface: 326.751  Negative charged surface: 114.186  Volume: 251
  Hydrophobic surface: 337.423  Hydrophilic surface: 103.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.