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ACROSORGANICS-ZINC00895240

 MMsINC code: MMs00008153
Type: Neutral
Formula: C4H8O2
SMILES:   OC(C(=O)C)C
InChI:   InChI=1/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3/t3-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.9421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 88.106 g/mol  logS: -0.05392  SlogP: -0.0438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197114  Sterimol/B1: 2.305  Sterimol/B2: 2.85392  Sterimol/B3: 3.06356
  Sterimol/B4: 4.17226  Sterimol/L: 7.85492 
 
 Surface and Volume Properties
  Accessible surface: 255.108  Positive charged surface: 161.643  Negative charged surface: 93.4655  Volume: 91.75
  Hydrophobic surface: 145.443  Hydrophilic surface: 109.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.