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PUBCHEM-ZINC05856803

 MMsINC code: MMs03420112
Type: Neutral
Formula: C6H10O6
SMILES:   O(C(=O)C(O)C(O)C(O)=O)CC
InChI:   InChI=1/C6H10O6/c1-2-12-6(11)4(8)3(7)5(9)10/h3-4,7-8H,2H2,1H3,(H,9,10)/t3-,4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.9597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.14 g/mol  logS: 0.08332  SlogP: -1.6441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100294  Sterimol/B1: 2.50032  Sterimol/B2: 3.21672  Sterimol/B3: 3.27295
  Sterimol/B4: 4.53707  Sterimol/L: 11.7879 
 
 Surface and Volume Properties
  Accessible surface: 361.053  Positive charged surface: 225.81  Negative charged surface: 135.243  Volume: 149.25
  Hydrophobic surface: 136.499  Hydrophilic surface: 224.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03420113
PUBCHEM-ZINC05856803