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PUBCHEM-ZINC06020631

 MMsINC code: MMs03495736
Type: Neutral
Formula: C6H12O3
SMILES:   O(C(=O)C)CCC(O)C
InChI:   InChI=1/C6H12O3/c1-5(7)3-4-9-6(2)8/h5,7H,3-4H2,1-2H3/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.42566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.159 g/mol  logS: -0.33251  SlogP: 0.3204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055144  Sterimol/B1: 2.296  Sterimol/B2: 2.64649  Sterimol/B3: 2.65572
  Sterimol/B4: 3.90263  Sterimol/L: 11.8612 
 
 Surface and Volume Properties
  Accessible surface: 345.477  Positive charged surface: 241.867  Negative charged surface: 103.61  Volume: 137.875
  Hydrophobic surface: 230.387  Hydrophilic surface: 115.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.