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


PUBCHEM-ZINC05735129

 MMsINC code: MMs03365185
Type: Neutral
Formula: C13H21NO
SMILES:   OC(CNC(Cc1ccccc1)(C)C)C
InChI:   InChI=1/C13H21NO/c1-11(15)10-14-13(2,3)9-12-7-5-4-6-8-12/h4-8,11,14-15H,9-10H2,1-3H3/t11-/m0/s1

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)=57.6755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.317 g/mol  logS: -1.96594  SlogP: 1.97807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0848373  Sterimol/B1: 2.54584  Sterimol/B2: 3.24381  Sterimol/B3: 4.09578
  Sterimol/B4: 4.16494  Sterimol/L: 14.7324 
 
 Surface and Volume Properties
  Accessible surface: 447.646  Positive charged surface: 301.403  Negative charged surface: 146.243  Volume: 233.125
  Hydrophobic surface: 342.802  Hydrophilic surface: 104.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03365186
PUBCHEM-ZINC05735129