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PUBCHEM-ZINC05191951

 MMsINC code: MMs03222424
Type: Neutral
Formula: C12H18O6
SMILES:   O1CC1COC(=O)CCCCC(OCC1OC1)=O
InChI:   InChI=1/C12H18O6/c13-11(17-7-9-5-15-9)3-1-2-4-12(14)18-8-10-6-16-10/h9-10H,1-8H2/t9-,10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.1172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.27 g/mol  logS: -1.15722  SlogP: 0.4308  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0133575  Sterimol/B1: 2.27176  Sterimol/B2: 3.0045  Sterimol/B3: 3.06139
  Sterimol/B4: 3.21878  Sterimol/L: 20.7519 
 
 Surface and Volume Properties
  Accessible surface: 545.602  Positive charged surface: 342.045  Negative charged surface: 203.557  Volume: 245.25
  Hydrophobic surface: 404.52  Hydrophilic surface: 141.082
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.