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PUBCHEM-ZINC03171701

 MMsINC code: MMs03004737
Type: Neutral
Formula: C17H28O2
SMILES:   O(C(CCC=C(C)C)(C)C1CCC(=CC1)C)C(=O)C
InChI:   InChI=1/C17H28O2/c1-13(2)7-6-12-17(5,19-15(4)18)16-10-8-14(3)9-11-16/h7-8,16H,6,9-12H2,1-5H3/t16-,17+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.6995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.409 g/mol  logS: -3.54135  SlogP: 4.801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106962  Sterimol/B1: 2.40698  Sterimol/B2: 3.22127  Sterimol/B3: 5.16748
  Sterimol/B4: 6.6101  Sterimol/L: 15.6535 
 
 Surface and Volume Properties
  Accessible surface: 538.399  Positive charged surface: 364.103  Negative charged surface: 174.296  Volume: 295.5
  Hydrophobic surface: 471.841  Hydrophilic surface: 66.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.