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PUBCHEM-ZINC06020343

 MMsINC code: MMs03495405
Type: Neutral
Formula: C4H8O2
SMILES:   O(C(C=O)C)C
InChI:   InChI=1/C4H8O2/c1-4(3-5)6-2/h3-4H,1-2H3/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 88.106 g/mol  logS: -0.09294  SlogP: 0.2202  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.188011  Sterimol/B1: 2.124  Sterimol/B2: 2.66078  Sterimol/B3: 2.6931
  Sterimol/B4: 4.77882  Sterimol/L: 8.06946 
 
 Surface and Volume Properties
  Accessible surface: 263.372  Positive charged surface: 195.229  Negative charged surface: 68.143  Volume: 93.5
  Hydrophobic surface: 170.927  Hydrophilic surface: 92.445
 
 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.