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PUBCHEM-ZINC05360239

 MMsINC code: MMs03248346
Type: Neutral
Formula: C9H18O
SMILES:   O=CCC(CC(C)C)(C)C
InChI:   InChI=1/C9H18O/c1-8(2)7-9(3,4)5-6-10/h6,8H,5,7H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.1067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.242 g/mol  logS: -2.92354  SlogP: 2.6477  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.212435  Sterimol/B1: 2.0879  Sterimol/B2: 3.36179  Sterimol/B3: 3.53328
  Sterimol/B4: 4.83872  Sterimol/L: 11.161 
 
 Surface and Volume Properties
  Accessible surface: 348.263  Positive charged surface: 235.472  Negative charged surface: 112.791  Volume: 167.875
  Hydrophobic surface: 224.63  Hydrophilic surface: 123.633
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.