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PUBCHEM-ZINC05440083

 MMsINC code: MMs03269685
Type: Neutral
Formula: C5H13NO
SMILES:   O(CC(N)(C)C)C
InChI:   InChI=1/C5H13NO/c1-5(2,6)4-7-3/h4,6H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.7466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 103.165 g/mol  logS: -0.07896  SlogP: 0.3701  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.269139  Sterimol/B1: 2.26795  Sterimol/B2: 2.54929  Sterimol/B3: 4.31149
  Sterimol/B4: 4.35779  Sterimol/L: 8.99384 
 
 Surface and Volume Properties
  Accessible surface: 300.718  Positive charged surface: 250.072  Negative charged surface: 50.6466  Volume: 121.375
  Hydrophobic surface: 209.435  Hydrophilic surface: 91.283
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03269686
PUBCHEM-ZINC05440083