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PUBCHEM-ZINC04202818

 MMsINC code: MMs03099085
Type: Neutral
Formula: C5H13NO2
SMILES:   O(CC(N)COC)C
InChI:   InChI=1/C5H13NO2/c1-7-3-5(6)4-8-2/h5H,3-4,6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.3207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 119.164 g/mol  logS: 0.43282  SlogP: -0.3935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0695493  Sterimol/B1: 2.65514  Sterimol/B2: 2.73461  Sterimol/B3: 2.95623
  Sterimol/B4: 4.07159  Sterimol/L: 11.9216 
 
 Surface and Volume Properties
  Accessible surface: 331.817  Positive charged surface: 304.752  Negative charged surface: 27.0652  Volume: 129.625
  Hydrophobic surface: 262.39  Hydrophilic surface: 69.427
 
 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


MMs03099086
PUBCHEM-ZINC04202818