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PUBCHEM-ZINC05530186

 MMsINC code: MMs03299555
Type: Neutral
Formula: C8H15NO2
SMILES:   O1C(CN(CC1C)C(=O)C)C
InChI:   InChI=1/C8H15NO2/c1-6-4-9(8(3)10)5-7(2)11-6/h6-7H,4-5H2,1-3H3/t6-,7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.5647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.213 g/mol  logS: -0.61038  SlogP: 0.6421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196622  Sterimol/B1: 2.83109  Sterimol/B2: 3.56485  Sterimol/B3: 3.76649
  Sterimol/B4: 4.7948  Sterimol/L: 10.505 
 
 Surface and Volume Properties
  Accessible surface: 351.913  Positive charged surface: 255.512  Negative charged surface: 96.4004  Volume: 163.375
  Hydrophobic surface: 261.5  Hydrophilic surface: 90.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.