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PUBCHEM-ZINC05465230

 MMsINC code: MMs03277454
Type: Neutral
Formula: C10H20O
SMILES:   OC(C(C=C)C)CCCCC
InChI:   InChI=1/C10H20O/c1-4-6-7-8-10(11)9(3)5-2/h5,9-11H,2,4,6-8H2,1,3H3/t9-,10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.2553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.269 g/mol  logS: -2.35601  SlogP: 2.7497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0784273  Sterimol/B1: 2.74392  Sterimol/B2: 3.36121  Sterimol/B3: 3.51543
  Sterimol/B4: 3.81358  Sterimol/L: 14.2985 
 
 Surface and Volume Properties
  Accessible surface: 412.218  Positive charged surface: 297.363  Negative charged surface: 114.856  Volume: 188.875
  Hydrophobic surface: 295.161  Hydrophilic surface: 117.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.