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


IBS-ZINC02149564

 MMsINC code: MMs01795643
Type: Neutral
Formula: C11H17NO2
SMILES:   O(CCCc1nc(ccc1)C)CCO
InChI:   InChI=1/C11H17NO2/c1-10-4-2-5-11(12-10)6-3-8-14-9-7-13/h2,4-5,13H,3,6-9H2,1H3

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)=37.4072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.262 g/mol  logS: -0.76995  SlogP: 1.33149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043316  Sterimol/B1: 2.09728  Sterimol/B2: 2.95458  Sterimol/B3: 3.42725
  Sterimol/B4: 6.56552  Sterimol/L: 14.5637 
 
 Surface and Volume Properties
  Accessible surface: 464.33  Positive charged surface: 347.658  Negative charged surface: 116.672  Volume: 210.25
  Hydrophobic surface: 402.7  Hydrophilic surface: 61.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.