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PUBCHEM-ZINC05134886

 MMsINC code: MMs03209868
Type: Neutral
Formula: C6H12O4
SMILES:   O1CC1COCC(O)CO
InChI:   InChI=1/C6H12O4/c7-1-5(8)2-9-3-6-4-10-6/h5-8H,1-4H2/t5-,6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.9498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.158 g/mol  logS: 0.38042  SlogP: -1.245  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0611826  Sterimol/B1: 2.76369  Sterimol/B2: 2.79892  Sterimol/B3: 2.83096
  Sterimol/B4: 3.54592  Sterimol/L: 13.0223 
 
 Surface and Volume Properties
  Accessible surface: 357.967  Positive charged surface: 248.317  Negative charged surface: 109.65  Volume: 143.25
  Hydrophobic surface: 223.432  Hydrophilic surface: 134.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.