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ALFAAESAR-ZINC04100966

 MMsINC code: MMs00024518
Type: Neutral
Formula: C5H10O3
SMILES:   OC(=O)C(CO)(C)C
InChI:   InChI=1/C5H10O3/c1-5(2,3-6)4(7)8/h6H,3H2,1-2H3,(H,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.81313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.132 g/mol  logS: 0.3307  SlogP: 0.0895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.465508  Sterimol/B1: 2.12717  Sterimol/B2: 2.37459  Sterimol/B3: 4.68651
  Sterimol/B4: 4.87464  Sterimol/L: 9.07437 
 
 Surface and Volume Properties
  Accessible surface: 287.301  Positive charged surface: 198.791  Negative charged surface: 88.5098  Volume: 114.875
  Hydrophobic surface: 124.663  Hydrophilic surface: 162.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00024519
ALFAAESAR-ZINC04100966