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PUBCHEM-ZINC04774885

 MMsINC code: MMs03169482
Type: Neutral
Formula: C14H26O
SMILES:   O=C1C(CCCC1C(CC)C)C(CC)C
InChI:   InChI=1/C14H26O/c1-5-10(3)12-8-7-9-13(14(12)15)11(4)6-2/h10-13H,5-9H2,1-4H3/t10-,11+,12+,13-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.6708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.361 g/mol  logS: -4.24819  SlogP: 4.064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0777072  Sterimol/B1: 2.49213  Sterimol/B2: 2.68691  Sterimol/B3: 3.18982
  Sterimol/B4: 7.61163  Sterimol/L: 12.2254 
 
 Surface and Volume Properties
  Accessible surface: 449.413  Positive charged surface: 333.141  Negative charged surface: 116.272  Volume: 244.375
  Hydrophobic surface: 357.729  Hydrophilic surface: 91.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.