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PUBCHEM-ZINC05758885

 MMsINC code: MMs03373079
Type: Neutral
Formula: C10H20O
SMILES:   O=CCC(CCCC(C)C)C
InChI:   InChI=1/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h8-10H,4-7H2,1-3H3/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.1256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.269 g/mol  logS: -3.43876  SlogP: 3.0378  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0648637  Sterimol/B1: 2.02456  Sterimol/B2: 2.81705  Sterimol/B3: 3.04005
  Sterimol/B4: 4.73115  Sterimol/L: 13.6071 
 
 Surface and Volume Properties
  Accessible surface: 402.703  Positive charged surface: 290.038  Negative charged surface: 112.665  Volume: 189.875
  Hydrophobic surface: 280.806  Hydrophilic surface: 121.897
 
 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.