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PUBCHEM-ZINC00409259

 MMsINC code: MMs02677970
Type: Neutral
Formula: C5H12O2
SMILES:   O(C(COC)C)C
InChI:   InChI=1/C5H12O2/c1-5(7-3)4-6-2/h5H,4H2,1-3H3/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.2367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 104.149 g/mol  logS: -0.20303  SlogP: 0.6677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134789  Sterimol/B1: 2.20666  Sterimol/B2: 2.64928  Sterimol/B3: 3.11686
  Sterimol/B4: 4.7458  Sterimol/L: 9.55905 
 
 Surface and Volume Properties
  Accessible surface: 306.628  Positive charged surface: 273.967  Negative charged surface: 32.6614  Volume: 118.625
  Hydrophobic surface: 273.688  Hydrophilic surface: 32.94
 
 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.