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PUBCHEM-ZINC05178470

 MMsINC code: MMs03220893
Type: Neutral
Formula: C8H14O6
SMILES:   O(C(=O)CCC(OCCO)=O)CCO
InChI:   InChI=1/C8H14O6/c9-3-5-13-7(11)1-2-8(12)14-6-4-10/h9-10H,1-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.9304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.194 g/mol  logS: 0.23436  SlogP: -1.1624  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0281929  Sterimol/B1: 2.37508  Sterimol/B2: 2.90314  Sterimol/B3: 3.00034
  Sterimol/B4: 3.80388  Sterimol/L: 15.7101 
 
 Surface and Volume Properties
  Accessible surface: 452.371  Positive charged surface: 348.746  Negative charged surface: 103.625  Volume: 186.75
  Hydrophobic surface: 268.259  Hydrophilic surface: 184.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.