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ACROSORGANICS-ZINC00895412

 MMsINC code: MMs00008171
Type: Neutral
Formula: C4H8O2
SMILES:   O(C(=O)C)CC
InChI:   InChI=1/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.09182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 88.106 g/mol  logS: -0.33328  SlogP: 0.5694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0724701  Sterimol/B1: 2.34579  Sterimol/B2: 2.37513  Sterimol/B3: 2.51261
  Sterimol/B4: 3.79067  Sterimol/L: 9.54228 
 
 Surface and Volume Properties
  Accessible surface: 268.778  Positive charged surface: 183.528  Negative charged surface: 85.2506  Volume: 93.5
  Hydrophobic surface: 196.185  Hydrophilic surface: 72.593
 
 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.