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PUBCHEM-ZINC02584582

 MMsINC code: MMs02904634
Type: Neutral
Formula: C8H14O7
SMILES:   O(CC(O)=O)CCOCCOCC(O)=O
InChI:   InChI=1/C8H14O7/c9-7(10)5-14-3-1-13-2-4-15-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.193 g/mol  logS: -0.01014  SlogP: -0.7946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108751  Sterimol/B1: 2.11362  Sterimol/B2: 3.0394  Sterimol/B3: 4.14361
  Sterimol/B4: 5.99003  Sterimol/L: 14.12 
 
 Surface and Volume Properties
  Accessible surface: 477.064  Positive charged surface: 357.502  Negative charged surface: 119.562  Volume: 196.375
  Hydrophobic surface: 251.845  Hydrophilic surface: 225.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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


MMs02904635
PUBCHEM-ZINC02584582