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PUBCHEM-ZINC04095723

 MMsINC code: MMs03089520
Type: Neutral
Formula: C4H8O4
SMILES:   O1CC(O)C(O)C1O
InChI:   InChI=1/C4H8O4/c5-2-1-8-4(7)3(2)6/h2-7H,1H2/t2-,3-,4+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.4131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 120.104 g/mol  logS: 0.84487  SlogP: -1.9432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.222697  Sterimol/B1: 2.28324  Sterimol/B2: 2.37097  Sterimol/B3: 3.19876
  Sterimol/B4: 4.62398  Sterimol/L: 8.5388 
 
 Surface and Volume Properties
  Accessible surface: 272.667  Positive charged surface: 208.452  Negative charged surface: 64.2144  Volume: 101.625
  Hydrophobic surface: 110.749  Hydrophilic surface: 161.918
 
 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.