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PUBCHEM-ZINC05421465

 MMsINC code: MMs03264327
Type: Neutral
Formula: C13H19NO2
SMILES:   o1nc2c(c1CCCC)C(=O)CC(C2)(C)C
InChI:   InChI=1/C13H19NO2/c1-4-5-6-11-12-9(14-16-11)7-13(2,3)8-10(12)15/h4-8H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.3612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.3 g/mol  logS: -3.33266  SlogP: 3.17224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100015  Sterimol/B1: 2.59401  Sterimol/B2: 2.95332  Sterimol/B3: 4.07528
  Sterimol/B4: 5.57175  Sterimol/L: 13.8406 
 
 Surface and Volume Properties
  Accessible surface: 443.437  Positive charged surface: 297.837  Negative charged surface: 145.601  Volume: 227.875
  Hydrophobic surface: 329.46  Hydrophilic surface: 113.977
 
 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.