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


IBS-ZINC04365704

 MMsINC code: MMs01885613
Type: Neutral
Formula: C12H23NO
SMILES:   OCCNCC1C(CC(=CC1C)C)C
InChI:   InChI=1/C12H23NO/c1-9-6-10(2)12(11(3)7-9)8-13-4-5-14/h6,10-14H,4-5,7-8H2,1-3H3/t10-,11-,12+/m1/s1

Download   format file 
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)=41.1536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.322 g/mol  logS: -1.52583  SlogP: 1.8067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117845  Sterimol/B1: 1.97631  Sterimol/B2: 2.85617  Sterimol/B3: 4.78145
  Sterimol/B4: 5.88907  Sterimol/L: 13.497 
 
 Surface and Volume Properties
  Accessible surface: 445.665  Positive charged surface: 353.659  Negative charged surface: 92.006  Volume: 224.75
  Hydrophobic surface: 335.875  Hydrophilic surface: 109.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01885614
IBS-ZINC04365704