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ALFAAESAR-ZINC05226730

 MMsINC code: MMs00025608
Type: Neutral
Formula: C6H15NO
SMILES:   OC(N(CC)CC)C
InChI:   InChI=1/C6H15NO/c1-4-7(5-2)6(3)8/h6,8H,4-5H2,1-3H3/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.00594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 117.192 g/mol  logS: -0.14825  SlogP: 0.6665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.274866  Sterimol/B1: 2.1762  Sterimol/B2: 2.79716  Sterimol/B3: 3.66926
  Sterimol/B4: 6.5763  Sterimol/L: 8.74669 
 
 Surface and Volume Properties
  Accessible surface: 320.991  Positive charged surface: 244.76  Negative charged surface: 76.2308  Volume: 139.5
  Hydrophobic surface: 216.726  Hydrophilic surface: 104.265
 
 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.