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PUBCHEM-ZINC05732176

 MMsINC code: MMs03363715
Type: Neutral
Formula: C5H10O3
SMILES:   O1CCOCC1OC
InChI:   InChI=1/C5H10O3/c1-6-5-4-7-2-3-8-5/h5H,2-4H2,1H3/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.132 g/mol  logS: -0.04803  SlogP: 0.0057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11623  Sterimol/B1: 2.53304  Sterimol/B2: 2.91268  Sterimol/B3: 3.25325
  Sterimol/B4: 4.16147  Sterimol/L: 9.93344 
 
 Surface and Volume Properties
  Accessible surface: 292.96  Positive charged surface: 264.471  Negative charged surface: 28.4896  Volume: 115.125
  Hydrophobic surface: 262.502  Hydrophilic surface: 30.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.