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


PUBCHEM-ZINC05650435

 MMsINC code: MMs03336705
Type: Neutral
Formula: C12H17NO2
SMILES:   O1c2c(CC1CNCC)cccc2OC
InChI:   InChI=1/C12H17NO2/c1-3-13-8-10-7-9-5-4-6-11(14-2)12(9)15-10/h4-6,10,13H,3,7-8H2,1-2H3/t10-/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)=56.014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.273 g/mol  logS: -1.76366  SlogP: 1.60817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358803  Sterimol/B1: 2.94069  Sterimol/B2: 3.07572  Sterimol/B3: 3.91406
  Sterimol/B4: 6.06503  Sterimol/L: 13.8593 
 
 Surface and Volume Properties
  Accessible surface: 455.469  Positive charged surface: 352.112  Negative charged surface: 103.357  Volume: 216.5
  Hydrophobic surface: 394.997  Hydrophilic surface: 60.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03336706
PUBCHEM-ZINC05650435