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PUBCHEM-ZINC05134892

 MMsINC code: MMs03209874
Type: Neutral
Formula: C4H8O3
SMILES:   O1CC1C(O)CO
InChI:   InChI=1/C4H8O3/c5-1-3(6)4-2-7-4/h3-6H,1-2H2/t3-,4+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.8082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 104.105 g/mol  logS: 0.52306  SlogP: -1.2616  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.15315  Sterimol/B1: 2.79478  Sterimol/B2: 2.85478  Sterimol/B3: 2.97839
  Sterimol/B4: 3.44301  Sterimol/L: 9.44311 
 
 Surface and Volume Properties
  Accessible surface: 270.502  Positive charged surface: 175.444  Negative charged surface: 95.0579  Volume: 97.5
  Hydrophobic surface: 149.835  Hydrophilic surface: 120.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.