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ALFAAESAR-ZINC02031573

 MMsINC code: MMs00022408
Type: Neutral
Formula: C6H12O2
SMILES:   O(C(C)C)C(=O)CC
InChI:   InChI=1/C6H12O2/c1-4-6(7)8-5(2)3/h5H,4H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.59797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.16 g/mol  logS: -0.86226  SlogP: 1.348  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0961608  Sterimol/B1: 2.62621  Sterimol/B2: 3.2902  Sterimol/B3: 3.41399
  Sterimol/B4: 3.65251  Sterimol/L: 10.7505 
 
 Surface and Volume Properties
  Accessible surface: 322.786  Positive charged surface: 228.275  Negative charged surface: 94.511  Volume: 128.375
  Hydrophobic surface: 227.764  Hydrophilic surface: 95.022
 
 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.