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PUBCHEM-ZINC00403234

 MMsINC code: MMs02676438
Type: Neutral
Formula: C5H12O2
SMILES:   O(CC(O)CC)C
InChI:   InChI=1/C5H12O2/c1-3-5(6)4-7-2/h5-6H,3-4H2,1-2H3/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.2979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 104.149 g/mol  logS: -0.05962  SlogP: 0.4037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0978641  Sterimol/B1: 2.67253  Sterimol/B2: 2.91236  Sterimol/B3: 3.16064
  Sterimol/B4: 3.52741  Sterimol/L: 10.7033 
 
 Surface and Volume Properties
  Accessible surface: 303.92  Positive charged surface: 248.974  Negative charged surface: 54.9465  Volume: 116.375
  Hydrophobic surface: 229.931  Hydrophilic surface: 73.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.