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PUBCHEM-ZINC05954713

 MMsINC code: MMs03458632
Type: Neutral
Formula: C11H22O2
SMILES:   OC(CCCC(CC=O)C)(CC)C
InChI:   InChI=1/C11H22O2/c1-4-11(3,13)8-5-6-10(2)7-9-12/h9-10,13H,4-8H2,1-3H3/t10-,11+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.9243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.295 g/mol  logS: -1.79441  SlogP: 2.5428  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0672091  Sterimol/B1: 3.0999  Sterimol/B2: 3.28451  Sterimol/B3: 3.29647
  Sterimol/B4: 3.4321  Sterimol/L: 14.8299 
 
 Surface and Volume Properties
  Accessible surface: 433.452  Positive charged surface: 306.104  Negative charged surface: 127.348  Volume: 212.5
  Hydrophobic surface: 278.748  Hydrophilic surface: 154.704
 
 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.