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PUBCHEM-ZINC05923076

 MMsINC code: MMs03444889
Type: Neutral
Formula: C5H13NO
SMILES:   OC(N(C)C)CC
InChI:   InChI=1/C5H13NO/c1-4-5(7)6(2)3/h5,7H,4H2,1-3H3/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 103.165 g/mol  logS: 0.3044  SlogP: 0.2764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174844  Sterimol/B1: 3.0438  Sterimol/B2: 3.19881  Sterimol/B3: 3.22039
  Sterimol/B4: 3.69457  Sterimol/L: 9.56948 
 
 Surface and Volume Properties
  Accessible surface: 293.36  Positive charged surface: 249.43  Negative charged surface: 43.9295  Volume: 120.375
  Hydrophobic surface: 235.578  Hydrophilic surface: 57.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.