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PUBCHEM-ZINC05133180

 MMsINC code: MMs03208099
Type: Neutral
Formula: C6H10O4
SMILES:   OC1C(O)C(O)C=CC1O
InChI:   InChI=1/C6H10O4/c7-3-1-2-4(8)6(10)5(3)9/h1-10H/t3-,4+,5-,6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.2527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.142 g/mol  logS: 0.56496  SlogP: -2.0002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.307619  Sterimol/B1: 2.79441  Sterimol/B2: 2.94695  Sterimol/B3: 3.6866
  Sterimol/B4: 4.86281  Sterimol/L: 8.86972 
 
 Surface and Volume Properties
  Accessible surface: 308.942  Positive charged surface: 226.844  Negative charged surface: 82.0982  Volume: 128.5
  Hydrophobic surface: 109.355  Hydrophilic surface: 199.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.