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ALFAAESAR-ZINC01847894

 MMsINC code: MMs00022243
Type: Neutral
Formula: C7H12O5
SMILES:   O(C(=O)C)CC(O)COC(=O)C
InChI:   InChI=1/C7H12O5/c1-5(8)11-3-7(10)4-12-6(2)9/h7,10H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.0725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.168 g/mol  logS: -0.21906  SlogP: -0.5265  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456981  Sterimol/B1: 2.54403  Sterimol/B2: 2.64753  Sterimol/B3: 3.51931
  Sterimol/B4: 3.71063  Sterimol/L: 14.1855 
 
 Surface and Volume Properties
  Accessible surface: 401.971  Positive charged surface: 260.677  Negative charged surface: 141.294  Volume: 164.625
  Hydrophobic surface: 258.834  Hydrophilic surface: 143.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.