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PUBCHEM-ZINC06020546

 MMsINC code: MMs03495632
Type: Neutral
Formula: C13H24O3
SMILES:   O1C(CCC1=O)C(CCCC(OC)(C)C)C
InChI:   InChI=1/C13H24O3/c1-10(11-7-8-12(14)16-11)6-5-9-13(2,3)15-4/h10-11H,5-9H2,1-4H3/t10-,11+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.9607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.332 g/mol  logS: -2.03715  SlogP: 2.9234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0771003  Sterimol/B1: 2.10431  Sterimol/B2: 2.81387  Sterimol/B3: 3.85539
  Sterimol/B4: 6.31307  Sterimol/L: 14.6251 
 
 Surface and Volume Properties
  Accessible surface: 485.61  Positive charged surface: 359.915  Negative charged surface: 125.695  Volume: 245.625
  Hydrophobic surface: 363.096  Hydrophilic surface: 122.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.