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ACROSORGANICS-ZINC01556604

 MMsINC code: MMs00009197
Type: Neutral
Formula: C4H8O2
SMILES:   O1CC1COC
InChI:   InChI=1/C4H8O2/c1-5-2-4-3-6-4/h4H,2-3H2,1H3/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.6864 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: 0.0808212  Sterimol/B1: 2.42246  Sterimol/B2: 2.83424  Sterimol/B3: 2.99471
  Sterimol/B4: 3.00819  Sterimol/L: 9.59488 
 
 Surface and Volume Properties
  Accessible surface: 267.016  Positive charged surface: 190.731  Negative charged surface: 76.2848  Volume: 93
  Hydrophobic surface: 225.607  Hydrophilic surface: 41.409
 
 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.