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


CHEMBRIDGE-ZINC04977612

 MMsINC code: MMs00816613
Type: Neutral
Formula: C13H18N2O5
SMILES:   o1c(ccc1[N+](=O)[O-])CN1CCC(CC1)C(OCC)=O
InChI:   InChI=1/C13H18N2O5/c1-2-19-13(16)10-5-7-14(8-6-10)9-11-3-4-12(20-11)15(17)18/h3-4,10H,2,5-9H2,1H3

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)=48.7113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.296 g/mol  logS: -3.15363  SlogP: 2.2293  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0652589  Sterimol/B1: 3.18377  Sterimol/B2: 3.20988  Sterimol/B3: 3.52669
  Sterimol/B4: 6.74759  Sterimol/L: 15.8211 
 
 Surface and Volume Properties
  Accessible surface: 531.003  Positive charged surface: 338.166  Negative charged surface: 192.837  Volume: 258.25
  Hydrophobic surface: 359.642  Hydrophilic surface: 171.361
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00816614
CHEMBRIDGE-ZINC04977612