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PUBCHEM-ZINC01532726

 MMsINC code: MMs02813712
Type: Neutral
Formula: C5H8O5
SMILES:   OC(CC(=O)C(O)=O)CO
InChI:   InChI=1/C5H8O5/c6-2-3(7)1-4(8)5(9)10/h3,6-7H,1-2H2,(H,9,10)/t3-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.6265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.114 g/mol  logS: 0.60543  SlogP: -1.6166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0799547  Sterimol/B1: 2.68822  Sterimol/B2: 2.74245  Sterimol/B3: 2.87901
  Sterimol/B4: 3.76793  Sterimol/L: 11.638 
 
 Surface and Volume Properties
  Accessible surface: 317.292  Positive charged surface: 202.261  Negative charged surface: 115.031  Volume: 124.875
  Hydrophobic surface: 88.4117  Hydrophilic surface: 228.8803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs02813713
PUBCHEM-ZINC01532726