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PUBCHEM-ZINC03651026

 MMsINC code: MMs03034025
Type: Neutral
Formula: C4H8O4
SMILES:   OC(CCO)C(O)=O
InChI:   InChI=1/C4H8O4/c5-2-1-3(6)4(7)8/h3,5-6H,1-2H2,(H,7,8)/t3-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.0998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 120.104 g/mol  logS: 0.61693  SlogP: -1.1857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119872  Sterimol/B1: 2.52755  Sterimol/B2: 2.69007  Sterimol/B3: 3.36168
  Sterimol/B4: 3.93983  Sterimol/L: 9.64056 
 
 Surface and Volume Properties
  Accessible surface: 285.54  Positive charged surface: 192.811  Negative charged surface: 92.7284  Volume: 103.5
  Hydrophobic surface: 93.6612  Hydrophilic surface: 191.8788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03034026
PUBCHEM-ZINC03651026