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ALFAAESAR-ZINC01718055

 MMsINC code: MMs00022064
Type: Neutral
Formula: C6H13NO
SMILES:   O=C(NC(C)(C)C)C
InChI:   InChI=1/C6H13NO/c1-5(8)7-6(2,3)4/h1-4H3,(H,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.1907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 115.176 g/mol  logS: -0.7521  SlogP: 0.921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.278571  Sterimol/B1: 3.08963  Sterimol/B2: 3.46685  Sterimol/B3: 3.62429
  Sterimol/B4: 3.62497  Sterimol/L: 9.49568 
 
 Surface and Volume Properties
  Accessible surface: 307.799  Positive charged surface: 211.181  Negative charged surface: 96.6184  Volume: 129.5
  Hydrophobic surface: 216.853  Hydrophilic surface: 90.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.