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ALFAAESAR-ZINC01615347

 MMsINC code: MMs00021516
Type: Neutral
Formula: C6H10O3
SMILES:   O(C(=O)CCC(=O)C)C
InChI:   InChI=1/C6H10O3/c1-5(7)3-4-6(8)9-2/h3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.83249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.143 g/mol  logS: -0.10126  SlogP: 0.5286  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0418812  Sterimol/B1: 2.37585  Sterimol/B2: 2.5121  Sterimol/B3: 2.66169
  Sterimol/B4: 3.71995  Sterimol/L: 12.0498 
 
 Surface and Volume Properties
  Accessible surface: 329.524  Positive charged surface: 237.968  Negative charged surface: 91.5562  Volume: 130
  Hydrophobic surface: 248.884  Hydrophilic surface: 80.64
 
 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.