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PUBCHEM-ZINC05851695

 MMsINC code: MMs03417135
Type: Neutral
Formula: C6H8O2-4
SMILES:   O[C-](O)[C-]1C[CH-][CH-]C1
InChI:   InChI=1/C6H8O2/c7-6(8)5-3-1-2-4-5/h1-2,7-8H,3-4H2/q-4

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.5347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 112.128 g/mol  logS: 0.83674  SlogP: 0.23736  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0817579  Sterimol/B1: 2.24401  Sterimol/B2: 2.47128  Sterimol/B3: 2.63921
  Sterimol/B4: 4.82033  Sterimol/L: 8.83465 
 
 Surface and Volume Properties
  Accessible surface: 289.797  Positive charged surface: 124.831  Negative charged surface: 164.966  Volume: 117.125
  Hydrophobic surface: 119.337  Hydrophilic surface: 170.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 4  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.