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NCID-ZINC05082620

 MMsINC code: MMs02438124
Type: Neutral
Formula: C16H28O
SMILES:   O(C\C=C(/CC\C=C(\CCC=C(C)C)/C)\C)C
InChI:   InChI=1/C16H28O/c1-14(2)8-6-9-15(3)10-7-11-16(4)12-13-17-5/h8,10,12H,6-7,9,11,13H2,1-5H3/b15-10-,16-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.9399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.399 g/mol  logS: -4.59793  SlogP: 5.052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0776133  Sterimol/B1: 2.36214  Sterimol/B2: 4.08764  Sterimol/B3: 4.285
  Sterimol/B4: 7.01413  Sterimol/L: 13.0804 
 
 Surface and Volume Properties
  Accessible surface: 564.512  Positive charged surface: 418.436  Negative charged surface: 146.076  Volume: 287.625
  Hydrophobic surface: 513.351  Hydrophilic surface: 51.161
 
 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.