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ACROSORGANICS-ZINC02040167

 MMsINC code: MMs00012667
Type: Neutral
Formula: C4H8O2
SMILES:   O1CC1COC
InChI:   InChI=1/C4H8O2/c1-5-2-4-3-6-4/h4H,2-3H2,1H3/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.6836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 88.106 g/mol  logS: -0.02466  SlogP: 0.0316  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0808038  Sterimol/B1: 2.42182  Sterimol/B2: 2.83439  Sterimol/B3: 2.9955
  Sterimol/B4: 3.00841  Sterimol/L: 9.5947 
 
 Surface and Volume Properties
  Accessible surface: 265.73  Positive charged surface: 190.814  Negative charged surface: 74.9167  Volume: 93.125
  Hydrophobic surface: 224.48  Hydrophilic surface: 41.25
 
 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.