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PUBCHEM-ZINC01846533

 MMsINC code: MMs02824200
Type: Neutral
Formula: C4H10O2
SMILES:   OC(CO)(C)C
InChI:   InChI=1/C4H10O2/c1-4(2,6)3-5/h5-6H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.9909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 90.122 g/mol  logS: 0.16012  SlogP: -0.2504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.462994  Sterimol/B1: 2.37486  Sterimol/B2: 2.43367  Sterimol/B3: 3.82176
  Sterimol/B4: 4.87437  Sterimol/L: 7.45357 
 
 Surface and Volume Properties
  Accessible surface: 262.689  Positive charged surface: 195.221  Negative charged surface: 67.468  Volume: 98.125
  Hydrophobic surface: 138.771  Hydrophilic surface: 123.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.