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ACROSORGANICS-ZINC03830879

 MMsINC code: MMs00015169
Type: Ionized
Formula: C6H11O6-
SMILES:   O1CC(O)C(O)C([O-])C1(O)CO
InChI:   InChI=1/C6H11O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-9,11H,1-2H2/q-1/t3-,4-,5+,6+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.9011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.148 g/mol  logS: 1.0032  SlogP: -2.7816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.256862  Sterimol/B1: 2.40248  Sterimol/B2: 3.49001  Sterimol/B3: 3.59444
  Sterimol/B4: 5.19567  Sterimol/L: 9.81785 
 
 Surface and Volume Properties
  Accessible surface: 316.738  Positive charged surface: 211.528  Negative charged surface: 105.21  Volume: 142.375
  Hydrophobic surface: 147.358  Hydrophilic surface: 169.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 1  Basic groups: 0
  Chiral centers: 4
 
 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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Parent related molecule:


MMs00015168
ACROSORGANICS-ZINC03830879