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NCID-ZINC05395811

 MMsINC code: MMs02459145
Type: Neutral
Formula: C8H14O5
SMILES:   O(C(C(O)=O)(C)C)C(C(O)=O)(C)C
InChI:   InChI=1/C8H14O5/c1-7(2,5(9)10)13-8(3,4)6(11)12/h1-4H3,(H,9,10)(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.195 g/mol  logS: -1.0337  SlogP: 0.7294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.410734  Sterimol/B1: 2.32071  Sterimol/B2: 3.28403  Sterimol/B3: 4.52511
  Sterimol/B4: 4.59888  Sterimol/L: 9.45139 
 
 Surface and Volume Properties
  Accessible surface: 357.302  Positive charged surface: 221.798  Negative charged surface: 135.504  Volume: 170
  Hydrophobic surface: 150.902  Hydrophilic surface: 206.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs02459146
NCID-ZINC05395811