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NCID-ZINC05217981

 MMsINC code: MMs02450223
Type: Neutral
Formula: C17H24O
SMILES:   O(C\C=C(/CC\C=C(\CC)/C)\C)c1ccccc1
InChI:   InChI=1/C17H24O/c1-4-15(2)9-8-10-16(3)13-14-18-17-11-6-5-7-12-17/h5-7,9,11-13H,4,8,10,14H2,1-3H3/b15-9-,16-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.2064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.378 g/mol  logS: -4.96137  SlogP: 5.1482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366999  Sterimol/B1: 2.39926  Sterimol/B2: 2.47861  Sterimol/B3: 3.62015
  Sterimol/B4: 7.37774  Sterimol/L: 17.1551 
 
 Surface and Volume Properties
  Accessible surface: 552.633  Positive charged surface: 352.414  Negative charged surface: 200.22  Volume: 283.875
  Hydrophobic surface: 498.35  Hydrophilic surface: 54.283
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.