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PUBCHEM-ZINC05166381

 MMsINC code: MMs03218886
Type: Neutral
Formula: C8H12O5
SMILES:   O1CC(OC(=O)C)C(OC(=O)C)C1
InChI:   InChI=1/C8H12O5/c1-5(9)12-7-3-11-4-8(7)13-6(2)10/h7-8H,3-4H2,1-2H3/t7-,8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.8995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.179 g/mol  logS: -0.71308  SlogP: -0.12  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11816  Sterimol/B1: 2.31704  Sterimol/B2: 2.71584  Sterimol/B3: 3.19496
  Sterimol/B4: 6.80453  Sterimol/L: 10.6882 
 
 Surface and Volume Properties
  Accessible surface: 390.923  Positive charged surface: 266.464  Negative charged surface: 124.46  Volume: 170.625
  Hydrophobic surface: 297.803  Hydrophilic surface: 93.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.