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PUBCHEM-ZINC05925795

 MMsINC code: MMs03446489
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.748448 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: 0.140814  Sterimol/B1: 2.54843  Sterimol/B2: 3.23836  Sterimol/B3: 3.50639
  Sterimol/B4: 3.60578  Sterimol/L: 9.56425 
 
 Surface and Volume Properties
  Accessible surface: 294.776  Positive charged surface: 250.598  Negative charged surface: 44.1774  Volume: 121.375
  Hydrophobic surface: 231.841  Hydrophilic surface: 62.935
 
 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.