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PUBCHEM-ZINC06437692

 MMsINC code: MMs03728189
Type: Neutral
Formula: C20H34O
SMILES:   O(C(C)(C)C=1CCC(CC=1)C)C\C=C(/CCC=C(C)C)\C
InChI:   InChI=1/C20H34O/c1-16(2)8-7-9-17(3)14-15-21-20(5,6)19-12-10-18(4)11-13-19/h8,12,14,18H,7,9-11,13,15H2,1-6H3/b17-14-/t18-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.4355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.491 g/mol  logS: -5.68569  SlogP: 6.2207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128955  Sterimol/B1: 2.54401  Sterimol/B2: 5.44439  Sterimol/B3: 6.05576
  Sterimol/B4: 6.05919  Sterimol/L: 15.4866 
 
 Surface and Volume Properties
  Accessible surface: 594.155  Positive charged surface: 435.681  Negative charged surface: 158.474  Volume: 344
  Hydrophobic surface: 514.509  Hydrophilic surface: 79.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.