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PUBCHEM-ZINC05922109

 MMsINC code: MMs03444397
Type: Neutral
Formula: C11H22O2
SMILES:   O(C(CCCC(CC)C)(C)C)C=O
InChI:   InChI=1/C11H22O2/c1-5-10(2)7-6-8-11(3,4)13-9-12/h9-10H,5-8H2,1-4H3/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.1503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.295 g/mol  logS: -3.65449  SlogP: 3.1544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0905397  Sterimol/B1: 2.97545  Sterimol/B2: 3.54427  Sterimol/B3: 3.565
  Sterimol/B4: 4.69738  Sterimol/L: 13.4774 
 
 Surface and Volume Properties
  Accessible surface: 433.077  Positive charged surface: 303.251  Negative charged surface: 129.826  Volume: 213.5
  Hydrophobic surface: 291.681  Hydrophilic surface: 141.396
 
 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.