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PUBCHEM-ZINC05501126

 MMsINC code: MMs03288654
Type: Neutral
Formula: C7H15NO
SMILES:   O=C(NC)C(CC)(C)C
InChI:   InChI=1/C7H15NO/c1-5-7(2,3)6(9)8-4/h5H2,1-4H3,(H,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.5539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.203 g/mol  logS: -0.891  SlogP: 1.1686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202968  Sterimol/B1: 3.0552  Sterimol/B2: 3.62413  Sterimol/B3: 3.62418
  Sterimol/B4: 3.64777  Sterimol/L: 10.7158 
 
 Surface and Volume Properties
  Accessible surface: 332.493  Positive charged surface: 249.716  Negative charged surface: 82.7766  Volume: 149.125
  Hydrophobic surface: 239.388  Hydrophilic surface: 93.105
 
 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.