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NCID-ZINC01676476

 MMsINC code: MMs02311659
Type: Neutral
Formula: C7H15NO
SMILES:   O=C(NC(C)(C)C)CC
InChI:   InChI=1/C7H15NO/c1-5-6(9)8-7(2,3)4/h5H2,1-4H3,(H,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.8949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.203 g/mol  logS: -0.95387  SlogP: 1.3111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179727  Sterimol/B1: 2.7752  Sterimol/B2: 3.45504  Sterimol/B3: 3.62392
  Sterimol/B4: 3.62433  Sterimol/L: 10.9191 
 
 Surface and Volume Properties
  Accessible surface: 341.426  Positive charged surface: 248.331  Negative charged surface: 93.0948  Volume: 149.625
  Hydrophobic surface: 235.632  Hydrophilic surface: 105.794
 
 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.