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ALFAAESAR-ZINC01663926

 MMsINC code: MMs00021642
Type: Neutral
Formula: C7H12O2
SMILES:   O=C(C(=O)C)CCCC
InChI:   InChI=1/C7H12O2/c1-3-4-5-7(9)6(2)8/h3-5H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.5806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.171 g/mol  logS: -1.50017  SlogP: 1.3347  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0468539  Sterimol/B1: 2.37585  Sterimol/B2: 2.51248  Sterimol/B3: 2.74584
  Sterimol/B4: 3.8315  Sterimol/L: 12.2356 
 
 Surface and Volume Properties
  Accessible surface: 335.73  Positive charged surface: 224.818  Negative charged surface: 110.912  Volume: 139.375
  Hydrophobic surface: 241.838  Hydrophilic surface: 93.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.