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ALFAAESAR-ZINC00388728

 MMsINC code: MMs00020846
Type: Neutral
Formula: C6H10O2
SMILES:   OC(C#CC(O)C)C
InChI:   InChI=1/C6H10O2/c1-5(7)3-4-6(2)8/h5-8H,1-2H3/t5-,6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.7872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.144 g/mol  logS: -0.76812  SlogP: -0.248592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123492  Sterimol/B1: 2.3753  Sterimol/B2: 2.57067  Sterimol/B3: 3.62352
  Sterimol/B4: 3.84638  Sterimol/L: 10.3312 
 
 Surface and Volume Properties
  Accessible surface: 327.882  Positive charged surface: 215.961  Negative charged surface: 111.921  Volume: 124
  Hydrophobic surface: 153.574  Hydrophilic surface: 174.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.