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PUBCHEM-ZINC01529703

 MMsINC code: MMs02813001
Type: Neutral
Formula: C5H8O4
SMILES:   OC(CC(=O)C(O)=O)C
InChI:   InChI=1/C5H8O4/c1-3(6)2-4(7)5(8)9/h3,6H,2H2,1H3,(H,8,9)/t3-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.115 g/mol  logS: 0.07568  SlogP: -0.589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0679277  Sterimol/B1: 2.56515  Sterimol/B2: 2.59664  Sterimol/B3: 2.68323
  Sterimol/B4: 3.8269  Sterimol/L: 10.7119 
 
 Surface and Volume Properties
  Accessible surface: 305.331  Positive charged surface: 190.285  Negative charged surface: 115.046  Volume: 117.875
  Hydrophobic surface: 102.264  Hydrophilic surface: 203.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02813002
PUBCHEM-ZINC01529703