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PUBCHEM-ZINC05762106

 MMsINC code: MMs03375433
Type: Neutral
Formula: C8H13NO2
SMILES:   O=C1N(C)C(=O)CC(C1)(C)C
InChI:   InChI=1/C8H13NO2/c1-8(2)4-6(10)9(3)7(11)5-8/h4-5H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.7166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.197 g/mol  logS: -1.18932  SlogP: 0.7914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.237232  Sterimol/B1: 2.77757  Sterimol/B2: 3.86309  Sterimol/B3: 3.9505
  Sterimol/B4: 3.952  Sterimol/L: 9.70806 
 
 Surface and Volume Properties
  Accessible surface: 333.22  Positive charged surface: 229.503  Negative charged surface: 103.717  Volume: 156.5
  Hydrophobic surface: 225.907  Hydrophilic surface: 107.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.