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


IFLAB-ZINC01771478

 MMsINC code: MMs01985528
Type: Neutral
Formula: C11H15NO3
SMILES:   O(C(=O)c1ccc(N)cc1)CCOCC
InChI:   InChI=1/C11H15NO3/c1-2-14-7-8-15-11(13)9-3-5-10(12)6-4-9/h3-6H,2,7-8,12H2,1H3

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)=48.0704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.245 g/mol  logS: -1.95734  SlogP: 1.4621  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0388906  Sterimol/B1: 2.11757  Sterimol/B2: 2.48415  Sterimol/B3: 3.97308
  Sterimol/B4: 6.32679  Sterimol/L: 14.3664 
 
 Surface and Volume Properties
  Accessible surface: 466.334  Positive charged surface: 331.268  Negative charged surface: 135.065  Volume: 210
  Hydrophobic surface: 338.632  Hydrophilic surface: 127.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.