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NCID-ZINC01687116

 MMsINC code: MMs02319829
Type: Neutral
Formula: C11H22O2
SMILES:   OC(C(CCCC)CC)CC(=O)C
InChI:   InChI=1/C11H22O2/c1-4-6-7-10(5-2)11(13)8-9(3)12/h10-11,13H,4-8H2,1-3H3/t10-,11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.2095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.295 g/mol  logS: -2.40026  SlogP: 2.5428  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0984331  Sterimol/B1: 2.35536  Sterimol/B2: 2.70906  Sterimol/B3: 3.85515
  Sterimol/B4: 7.63595  Sterimol/L: 13.238 
 
 Surface and Volume Properties
  Accessible surface: 443.186  Positive charged surface: 318.537  Negative charged surface: 124.649  Volume: 214.875
  Hydrophobic surface: 335.375  Hydrophilic surface: 107.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.