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PUBCHEM-ZINC05759126

 MMsINC code: MMs03373147
Type: Neutral
Formula: C11H24O2
SMILES:   O(C(CC(C)C)CO)CCC(C)C
InChI:   InChI=1/C11H24O2/c1-9(2)5-6-13-11(8-12)7-10(3)4/h9-12H,5-8H2,1-4H3/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.311 g/mol  logS: -2.64948  SlogP: 2.4561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111234  Sterimol/B1: 2.67866  Sterimol/B2: 2.75223  Sterimol/B3: 3.99336
  Sterimol/B4: 6.55929  Sterimol/L: 13.1272 
 
 Surface and Volume Properties
  Accessible surface: 458.61  Positive charged surface: 355.501  Negative charged surface: 103.11  Volume: 221.625
  Hydrophobic surface: 330.379  Hydrophilic surface: 128.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.