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ACROSORGANICS-ZINC00157438

 MMsINC code: MMs00005662
Type: Neutral
Formula: C6H10O3
SMILES:   O(C(=O)CC(=O)C)CC
InChI:   InChI=1/C6H10O3/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.8555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.143 g/mol  logS: -0.54655  SlogP: 0.5286  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.039075  Sterimol/B1: 2.21708  Sterimol/B2: 2.37469  Sterimol/B3: 2.51284
  Sterimol/B4: 3.77725  Sterimol/L: 12.005 
 
 Surface and Volume Properties
  Accessible surface: 331.174  Positive charged surface: 225.749  Negative charged surface: 105.425  Volume: 130.5
  Hydrophobic surface: 234.226  Hydrophilic surface: 96.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.