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ACROSORGANICS-ZINC00164516

 MMsINC code: MMs00006180
Type: Neutral
Formula: C5H8O2
SMILES:   O(C(=O)C1CC1)C
InChI:   InChI=1/C5H8O2/c1-7-5(6)4-2-3-4/h4H,2-3H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.3341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 100.117 g/mol  logS: -0.30757  SlogP: 0.5694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115996  Sterimol/B1: 2.87007  Sterimol/B2: 3.003  Sterimol/B3: 3.05412
  Sterimol/B4: 3.14637  Sterimol/L: 9.48361 
 
 Surface and Volume Properties
  Accessible surface: 283.482  Positive charged surface: 201.333  Negative charged surface: 82.1495  Volume: 105
  Hydrophobic surface: 198.273  Hydrophilic surface: 85.209
 
 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.