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NCID-ZINC05964290

 MMsINC code: MMs02514043
Type: Neutral
Formula: C16H26O
SMILES:   O=C(\C=C\C=1C(CCCC=1C)(CC(C)C)C)C
InChI:   InChI=1/C16H26O/c1-12(2)11-16(5)10-6-7-13(3)15(16)9-8-14(4)17/h8-9,12H,6-7,10-11H2,1-5H3/b9-8+/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.0789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.383 g/mol  logS: -5.427  SlogP: 4.6844  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.416185  Sterimol/B1: 2.39068  Sterimol/B2: 2.51377  Sterimol/B3: 6.60487
  Sterimol/B4: 7.8492  Sterimol/L: 12.0477 
 
 Surface and Volume Properties
  Accessible surface: 473.455  Positive charged surface: 325.077  Negative charged surface: 148.378  Volume: 266.625
  Hydrophobic surface: 387.171  Hydrophilic surface: 86.284
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.