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PUBCHEM-ZINC05476714

 MMsINC code: MMs03280307
Type: Neutral
Formula: C11H22O
SMILES:   OC(C(CC)(C=C)C)(CC)CC
InChI:   InChI=1/C11H22O/c1-6-10(5,7-2)11(12,8-3)9-4/h6,12H,1,7-9H2,2-5H3/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.296 g/mol  logS: -2.05632  SlogP: 3.1398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.334457  Sterimol/B1: 2.49563  Sterimol/B2: 2.74433  Sterimol/B3: 4.6279
  Sterimol/B4: 6.04323  Sterimol/L: 10.0064 
 
 Surface and Volume Properties
  Accessible surface: 371.535  Positive charged surface: 256.959  Negative charged surface: 114.576  Volume: 199.5
  Hydrophobic surface: 253.306  Hydrophilic surface: 118.229
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.