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PUBCHEM-ZINC01842429

 MMsINC code: MMs02822226
Type: Neutral
Formula: C12H24O
SMILES:   O(CCC(CCC=C(C)C)C)CC
InChI:   InChI=1/C12H24O/c1-5-13-10-9-12(4)8-6-7-11(2)3/h7,12H,5-6,8-10H2,1-4H3/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.8805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.323 g/mol  logS: -3.47367  SlogP: 3.7955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0651592  Sterimol/B1: 2.5414  Sterimol/B2: 3.13196  Sterimol/B3: 3.63678
  Sterimol/B4: 5.07342  Sterimol/L: 16.5357 
 
 Surface and Volume Properties
  Accessible surface: 483.896  Positive charged surface: 367.153  Negative charged surface: 116.742  Volume: 226.75
  Hydrophobic surface: 420.116  Hydrophilic surface: 63.78
 
 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.