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PUBCHEM-ZINC05829236

 MMsINC code: MMs03404428
Type: Neutral
Formula: C12H24O2
SMILES:   O(C(=O)CC(CCCC(C)C)C)CC
InChI:   InChI=1/C12H24O2/c1-5-14-12(13)9-11(4)8-6-7-10(2)3/h10-11H,5-9H2,1-4H3/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.9423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.322 g/mol  logS: -4.14159  SlogP: 3.402  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.054757  Sterimol/B1: 2.56339  Sterimol/B2: 3.04843  Sterimol/B3: 3.61101
  Sterimol/B4: 4.24408  Sterimol/L: 17.0674 
 
 Surface and Volume Properties
  Accessible surface: 487.234  Positive charged surface: 367.78  Negative charged surface: 119.453  Volume: 232.75
  Hydrophobic surface: 371.978  Hydrophilic surface: 115.256
 
 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.