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


PUBCHEM-ZINC05561408

 MMsINC code: MMs03307405
Type: Neutral
Formula: C11H17NO2
SMILES:   Oc1cc(ccc1)C(O)CN(CC)C
InChI:   InChI=1/C11H17NO2/c1-3-12(2)8-11(14)9-5-4-6-10(13)7-9/h4-7,11,13-14H,3,8H2,1-2H3/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)=54.5794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.262 g/mol  logS: -1.01905  SlogP: 1.4728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0755252  Sterimol/B1: 2.91612  Sterimol/B2: 3.55001  Sterimol/B3: 3.94871
  Sterimol/B4: 4.14941  Sterimol/L: 13.4296 
 
 Surface and Volume Properties
  Accessible surface: 424.682  Positive charged surface: 298.781  Negative charged surface: 125.901  Volume: 206.75
  Hydrophobic surface: 313.778  Hydrophilic surface: 110.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03307406
PUBCHEM-ZINC05561408