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PUBCHEM-ZINC05112808

 MMsINC code: MMs03201229
Type: Neutral
Formula: C4H8O3
SMILES:   OCC(CO)C=O
InChI:   InChI=1/C4H8O3/c5-1-4(2-6)3-7/h1,4,6-7H,2-3H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.36693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 104.105 g/mol  logS: 1.02551  SlogP: -1.2139  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.181324  Sterimol/B1: 2.52415  Sterimol/B2: 2.62072  Sterimol/B3: 3.05864
  Sterimol/B4: 4.83187  Sterimol/L: 9.10161 
 
 Surface and Volume Properties
  Accessible surface: 273.036  Positive charged surface: 201.431  Negative charged surface: 71.6047  Volume: 97.875
  Hydrophobic surface: 120.504  Hydrophilic surface: 152.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.