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PUBCHEM-ZINC05132042

 MMsINC code: MMs03207000
Type: Neutral
Formula: C5H8O5
SMILES:   O1C(C(O)CO)C(O)C1=O
InChI:   InChI=1/C5H8O5/c6-1-2(7)4-3(8)5(9)10-4/h2-4,6-8H,1H2/t2-,3+,4+/m1/s1

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Potential Energy
Epot(MMFF94)=42.9782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.114 g/mol  logS: 0.46007  SlogP: -2.3741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156035  Sterimol/B1: 2.60095  Sterimol/B2: 3.15345  Sterimol/B3: 3.41544
  Sterimol/B4: 3.78653  Sterimol/L: 10.2639 
 
 Surface and Volume Properties
  Accessible surface: 308.032  Positive charged surface: 171.472  Negative charged surface: 106.308  Volume: 122.375
  Hydrophobic surface: 89.3644  Hydrophilic surface: 218.6676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.