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PUBCHEM-ZINC05178836

 MMsINC code: MMs03221051
Type: Neutral
Formula: C5H12O4
SMILES:   O(CC(O)CO)CCO
InChI:   InChI=1/C5H12O4/c6-1-2-9-4-5(8)3-7/h5-8H,1-4H2/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.9067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.147 g/mol  logS: 0.87444  SlogP: -1.6515  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0722784  Sterimol/B1: 2.64571  Sterimol/B2: 3.12671  Sterimol/B3: 3.15052
  Sterimol/B4: 3.54201  Sterimol/L: 11.739 
 
 Surface and Volume Properties
  Accessible surface: 339.873  Positive charged surface: 275.348  Negative charged surface: 64.5258  Volume: 130.875
  Hydrophobic surface: 184.604  Hydrophilic surface: 155.269
 
 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: no related molecules available.