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ALFAAESAR-ZINC04521669

 MMsINC code: MMs00024871
Type: Neutral
Formula: C6H12O2
SMILES:   O(C(=O)C(CC)C)C
InChI:   InChI=1/C6H12O2/c1-4-5(2)6(7)8-3/h5H,4H2,1-3H3/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.2386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.16 g/mol  logS: -0.92483  SlogP: 1.2055  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0911149  Sterimol/B1: 2.73529  Sterimol/B2: 2.91059  Sterimol/B3: 3.01399
  Sterimol/B4: 4.11855  Sterimol/L: 10.6722 
 
 Surface and Volume Properties
  Accessible surface: 313.525  Positive charged surface: 240.491  Negative charged surface: 73.0334  Volume: 127.625
  Hydrophobic surface: 237.421  Hydrophilic surface: 76.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.