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ALFAAESAR-ZINC02031649

 MMsINC code: MMs00022411
Type: Neutral
Formula: C4H8O2
SMILES:   O(C(C)C)C=O
InChI:   InChI=1/C4H8O2/c1-4(2)6-3-5/h3-4H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.34472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 88.106 g/mol  logS: -0.54941  SlogP: 0.5678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188991  Sterimol/B1: 2.11523  Sterimol/B2: 2.54146  Sterimol/B3: 2.91059
  Sterimol/B4: 4.84987  Sterimol/L: 8.61047 
 
 Surface and Volume Properties
  Accessible surface: 260.96  Positive charged surface: 169.797  Negative charged surface: 91.1631  Volume: 93.875
  Hydrophobic surface: 137.577  Hydrophilic surface: 123.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.