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PUBCHEM-ZINC02005854

 MMsINC code: MMs02846162
Type: Neutral
Formula: C4H8O2
SMILES:   OCC(=O)CC
InChI:   InChI=1/C4H8O2/c1-2-4(6)3-5/h5H,2-3H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.5454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 88.106 g/mol  logS: 0.07152  SlogP: -0.0422  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0857216  Sterimol/B1: 2.37517  Sterimol/B2: 2.37584  Sterimol/B3: 2.95597
  Sterimol/B4: 3.01276  Sterimol/L: 9.4078 
 
 Surface and Volume Properties
  Accessible surface: 261.38  Positive charged surface: 187.692  Negative charged surface: 73.6881  Volume: 91.25
  Hydrophobic surface: 151.043  Hydrophilic surface: 110.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.