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PUBCHEM-ZINC04202460

 MMsINC code: MMs03098818
Type: Neutral
Formula: C6H13NO2
SMILES:   OC(=O)C(CCN)(C)C
InChI:   InChI=1/C6H13NO2/c1-6(2,3-4-7)5(8)9/h3-4,7H2,1-2H3,(H,8,9)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.6577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.175 g/mol  logS: 0.23503  SlogP: 0.446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.262884  Sterimol/B1: 2.15925  Sterimol/B2: 2.50418  Sterimol/B3: 4.60687
  Sterimol/B4: 4.99536  Sterimol/L: 10.2945 
 
 Surface and Volume Properties
  Accessible surface: 315.568  Positive charged surface: 224.438  Negative charged surface: 91.1292  Volume: 134.75
  Hydrophobic surface: 132.548  Hydrophilic surface: 183.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.