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NCID-ZINC01726979

 MMsINC code: MMs02350624
Type: Neutral
Formula: C7H15NO2
SMILES:   OC(=O)C(CN(C)C)(C)C
InChI:   InChI=1/C7H15NO2/c1-7(2,6(9)10)5-8(3)4/h5H2,1-4H3,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.202 g/mol  logS: 0.23027  SlogP: 0.6588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.278664  Sterimol/B1: 2.5468  Sterimol/B2: 2.54942  Sterimol/B3: 4.24713
  Sterimol/B4: 5.23602  Sterimol/L: 9.44673 
 
 Surface and Volume Properties
  Accessible surface: 336.265  Positive charged surface: 270.289  Negative charged surface: 65.9755  Volume: 154.75
  Hydrophobic surface: 235.114  Hydrophilic surface: 101.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.