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PUBCHEM-ZINC05997205

 MMsINC code: MMs03481205
Type: Neutral
Formula: C4H8O4
SMILES:   O(C(=O)C(O)CO)C
InChI:   InChI=1/C4H8O4/c1-8-4(7)3(6)2-5/h3,5-6H,2H2,1H3/t3-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.6963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 120.104 g/mol  logS: 0.40637  SlogP: -1.4874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0977347  Sterimol/B1: 2.61147  Sterimol/B2: 2.72185  Sterimol/B3: 3.143
  Sterimol/B4: 3.969  Sterimol/L: 9.54948 
 
 Surface and Volume Properties
  Accessible surface: 293.114  Positive charged surface: 221.89  Negative charged surface: 71.2235  Volume: 106.625
  Hydrophobic surface: 154.279  Hydrophilic surface: 138.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.