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PUBCHEM-ZINC05650117

 MMsINC code: MMs03336299
Type: Neutral
Formula: C5H13NO
SMILES:   OCN(CC)CC
InChI:   InChI=1/C5H13NO/c1-3-6(4-2)5-7/h7H,3-5H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.44098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 103.165 g/mol  logS: 0.35419  SlogP: 0.278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163825  Sterimol/B1: 2.42305  Sterimol/B2: 2.76121  Sterimol/B3: 3.16788
  Sterimol/B4: 5.29526  Sterimol/L: 8.95123 
 
 Surface and Volume Properties
  Accessible surface: 294.843  Positive charged surface: 237.1  Negative charged surface: 57.7436  Volume: 120.875
  Hydrophobic surface: 196.169  Hydrophilic surface: 98.674
 
 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: no related molecules available.