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PUBCHEM-ZINC02167442

 MMsINC code: MMs02879237
Type: Neutral
Formula: C8H14O5
SMILES:   O(C(=O)C(CC(OC)=O)COC)C
InChI:   InChI=1/C8H14O5/c1-11-5-6(8(10)13-3)4-7(9)12-2/h6H,4-5H2,1-3H3/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.8863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.195 g/mol  logS: -0.18792  SlogP: -0.0149  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0708047  Sterimol/B1: 2.47986  Sterimol/B2: 2.77101  Sterimol/B3: 3.07482
  Sterimol/B4: 7.97311  Sterimol/L: 12.2227 
 
 Surface and Volume Properties
  Accessible surface: 414.274  Positive charged surface: 353.67  Negative charged surface: 60.604  Volume: 181.875
  Hydrophobic surface: 348.45  Hydrophilic surface: 65.824
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.