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PUBCHEM-ZINC06020544

 MMsINC code: MMs03495631
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)=52.1342 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: 0.0809589  Sterimol/B1: 2.42785  Sterimol/B2: 3.18411  Sterimol/B3: 4.03114
  Sterimol/B4: 5.08814  Sterimol/L: 14.5628 
 
 Surface and Volume Properties
  Accessible surface: 479.842  Positive charged surface: 355.443  Negative charged surface: 124.399  Volume: 242.875
  Hydrophobic surface: 363.153  Hydrophilic surface: 116.689
 
 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.