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PUBCHEM-ZINC06437227

 MMsINC code: MMs03727679
Type: Neutral
Formula: C5H10O2
SMILES:   O(CC(C=O)C)C
InChI:   InChI=1/C5H10O2/c1-5(3-6)4-7-2/h3,5H,4H2,1-2H3/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.4896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 102.133 g/mol  logS: 0.15058  SlogP: 0.4678  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.136519  Sterimol/B1: 2.17226  Sterimol/B2: 2.6209  Sterimol/B3: 3.04793
  Sterimol/B4: 4.75744  Sterimol/L: 9.36237 
 
 Surface and Volume Properties
  Accessible surface: 290.364  Positive charged surface: 226.796  Negative charged surface: 63.5682  Volume: 111.375
  Hydrophobic surface: 209.493  Hydrophilic surface: 80.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.