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PUBCHEM-ZINC02037783

 MMsINC code: MMs02862186
Type: Neutral
Formula: C4H10O3
SMILES:   O(CCO)COC
InChI:   InChI=1/C4H10O3/c1-6-4-7-3-2-5/h5H,2-4H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.2883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 106.121 g/mol  logS: 0.62122  SlogP: -0.4008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102207  Sterimol/B1: 2.40191  Sterimol/B2: 2.65392  Sterimol/B3: 2.83159
  Sterimol/B4: 4.46503  Sterimol/L: 9.2877 
 
 Surface and Volume Properties
  Accessible surface: 292.881  Positive charged surface: 259.881  Negative charged surface: 33.0003  Volume: 107.875
  Hydrophobic surface: 209.843  Hydrophilic surface: 83.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.