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PUBCHEM-ZINC05925700

 MMsINC code: MMs03446400
Type: Neutral
Formula: C5H13NO
SMILES:   OCC(NC)CC
InChI:   InChI=1/C5H13NO/c1-3-5(4-7)6-2/h5-7H,3-4H2,1-2H3/t5-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.1378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 103.165 g/mol  logS: 0.31608  SlogP: -0.0233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.234725  Sterimol/B1: 2.67657  Sterimol/B2: 3.05287  Sterimol/B3: 3.09137
  Sterimol/B4: 4.61651  Sterimol/L: 9.33778 
 
 Surface and Volume Properties
  Accessible surface: 292.478  Positive charged surface: 244.266  Negative charged surface: 48.2125  Volume: 121.25
  Hydrophobic surface: 197.624  Hydrophilic surface: 94.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03446401
PUBCHEM-ZINC05925700