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PUBCHEM-ZINC06021107

 MMsINC code: MMs03496338
Type: Neutral
Formula: C6H12O3
SMILES:   O(C(C(O)C)C)C(=O)C
InChI:   InChI=1/C6H12O3/c1-4(7)5(2)9-6(3)8/h4-5,7H,1-3H3/t4-,5+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.159 g/mol  logS: -0.45795  SlogP: 0.3188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11691  Sterimol/B1: 2.02712  Sterimol/B2: 2.94029  Sterimol/B3: 3.1048
  Sterimol/B4: 5.74644  Sterimol/L: 10.3688 
 
 Surface and Volume Properties
  Accessible surface: 330.021  Positive charged surface: 220.094  Negative charged surface: 109.927  Volume: 136
  Hydrophobic surface: 210.491  Hydrophilic surface: 119.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.