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


ASINEX-ZINC04206758

 MMsINC code: MMs00317732
Type: Neutral
Formula: C10H15NO2
SMILES:   OC(=O)c1cc(n(C(C)C)c1C)C
InChI:   InChI=1/C10H15NO2/c1-6(2)11-7(3)5-9(8(11)4)10(12)13/h5-6H,1-4H3,(H,12,13)

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)=34.2952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.235 g/mol  logS: -0.97271  SlogP: 2.47954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142027  Sterimol/B1: 2.34425  Sterimol/B2: 3.5459  Sterimol/B3: 3.67009
  Sterimol/B4: 6.36519  Sterimol/L: 11.2388 
 
 Surface and Volume Properties
  Accessible surface: 385.067  Positive charged surface: 241.043  Negative charged surface: 144.024  Volume: 188.875
  Hydrophobic surface: 246.517  Hydrophilic surface: 138.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00317733
ASINEX-ZINC04206758