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PUBCHEM-ZINC05352132

 MMsINC code: MMs03245798
Type: Neutral
Formula: C13H24O3
SMILES:   O1CC1COC(=O)CCCCCC(C)(C)C
InChI:   InChI=1/C13H24O3/c1-13(2,3)8-6-4-5-7-12(14)16-10-11-9-15-11/h11H,4-10H2,1-3H3/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.332 g/mol  logS: -4.10586  SlogP: 2.925  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0370989  Sterimol/B1: 2.16669  Sterimol/B2: 2.36195  Sterimol/B3: 3.88503
  Sterimol/B4: 4.88639  Sterimol/L: 18.3878 
 
 Surface and Volume Properties
  Accessible surface: 519.581  Positive charged surface: 355.017  Negative charged surface: 164.563  Volume: 252.375
  Hydrophobic surface: 396.473  Hydrophilic surface: 123.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.