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PUBCHEM-ZINC05283866

 MMsINC code: MMs03232049
Type: Neutral
Formula: C7H11NO
SMILES:   O=C(N)C#CC(C)(C)C
InChI:   InChI=1/C7H11NO/c1-7(2,3)5-4-6(8)9/h1-3H3,(H2,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.35216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 125.171 g/mol  logS: -2.66381  SlogP: 0.521208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18123  Sterimol/B1: 1.969  Sterimol/B2: 3.62373  Sterimol/B3: 3.62459
  Sterimol/B4: 4.98378  Sterimol/L: 10.3133 
 
 Surface and Volume Properties
  Accessible surface: 339.493  Positive charged surface: 216.47  Negative charged surface: 123.023  Volume: 137.875
  Hydrophobic surface: 162.286  Hydrophilic surface: 177.207
 
 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.