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PUBCHEM-ZINC02039400

 MMsINC code: MMs02862567
Type: Neutral
Formula: C7H12O4
SMILES:   O(C(=O)C(CC(OC)=O)C)C
InChI:   InChI=1/C7H12O4/c1-5(7(9)11-3)4-6(8)10-2/h5H,4H2,1-3H3/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.3725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.169 g/mol  logS: -0.37249  SlogP: 0.3586  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0521892  Sterimol/B1: 2.13841  Sterimol/B2: 2.56178  Sterimol/B3: 3.19558
  Sterimol/B4: 4.80234  Sterimol/L: 13.1338 
 
 Surface and Volume Properties
  Accessible surface: 367.863  Positive charged surface: 293.556  Negative charged surface: 74.307  Volume: 154.625
  Hydrophobic surface: 280.814  Hydrophilic surface: 87.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.