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ACROSORGANICS-ZINC02539320

 MMsINC code: MMs00014057
Type: Neutral
Formula: C6H10O4
SMILES:   O(C(=O)CC(=O)COC)C
InChI:   InChI=1/C6H10O4/c1-9-4-5(7)3-6(8)10-2/h3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.6125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.142 g/mol  logS: -0.35462  SlogP: -0.235  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0312484  Sterimol/B1: 2.37487  Sterimol/B2: 2.37578  Sterimol/B3: 2.76953
  Sterimol/B4: 3.2371  Sterimol/L: 13.0171 
 
 Surface and Volume Properties
  Accessible surface: 347.45  Positive charged surface: 279.938  Negative charged surface: 67.5111  Volume: 137.875
  Hydrophobic surface: 262.604  Hydrophilic surface: 84.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.