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PUBCHEM-ZINC02508081

 MMsINC code: MMs02890705
Type: Neutral
Formula: C12H24O
SMILES:   OC(CC(CCC=C(C)C)C)CC
InChI:   InChI=1/C12H24O/c1-5-12(13)9-11(4)8-6-7-10(2)3/h7,11-13H,5-6,8-9H2,1-4H3/t11-,12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.8658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.323 g/mol  logS: -3.33026  SlogP: 3.5299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0824715  Sterimol/B1: 3.07144  Sterimol/B2: 3.2992  Sterimol/B3: 3.36647
  Sterimol/B4: 4.34616  Sterimol/L: 15.602 
 
 Surface and Volume Properties
  Accessible surface: 464.322  Positive charged surface: 340.342  Negative charged surface: 123.98  Volume: 224.875
  Hydrophobic surface: 375.529  Hydrophilic surface: 88.793
 
 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.