logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC05159981

 MMsINC code: MMs03215737
Type: Neutral
Formula: C12H17NO2
SMILES:   O(C(=O)c1cc(C)c(N(C)C)c(c1)C)C
InChI:   InChI=1/C12H17NO2/c1-8-6-10(12(14)15-5)7-9(2)11(8)13(3)4/h6-7H,1-5H3

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=133.607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.273 g/mol  logS: -2.01496  SlogP: 2.15604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0784727  Sterimol/B1: 2.30009  Sterimol/B2: 3.46194  Sterimol/B3: 3.60305
  Sterimol/B4: 7.00174  Sterimol/L: 13.1351 
 
 Surface and Volume Properties
  Accessible surface: 432.11  Positive charged surface: 335.321  Negative charged surface: 96.7896  Volume: 217.25
  Hydrophobic surface: 392.624  Hydrophilic surface: 39.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.