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


CHEMDIV-ZINC03683595

 MMsINC code: MMs00916715
Type: Neutral
Formula: C13H20N2O3
SMILES:   o1cccc1CNC1CCN(CC1)C(OCC)=O
InChI:   InChI=1/C13H20N2O3/c1-2-17-13(16)15-7-5-11(6-8-15)14-10-12-4-3-9-18-12/h3-4,9,11,14H,2,5-8,10H2,1H3

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)=4.27421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.314 g/mol  logS: -1.89994  SlogP: 2.2565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478731  Sterimol/B1: 2.35411  Sterimol/B2: 2.97656  Sterimol/B3: 3.69128
  Sterimol/B4: 5.93787  Sterimol/L: 17.356 
 
 Surface and Volume Properties
  Accessible surface: 517.969  Positive charged surface: 367.005  Negative charged surface: 150.964  Volume: 253.5
  Hydrophobic surface: 426.59  Hydrophilic surface: 91.379
 
 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


MMs00916716
CHEMDIV-ZINC03683595