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


ENAMINE-ZINC05109982

 MMsINC code: MMs01587155
Type: Neutral
Formula: C15H18N2O5
SMILES:   O(C(=O)c1ccc([N+](=O)[O-])cc1)C(C(=O)NC1CCCC1)C
InChI:   InChI=1/C15H18N2O5/c1-10(14(18)16-12-4-2-3-5-12)22-15(19)11-6-8-13(9-7-11)17(20)21/h6-10,12H,2-5H2,1H3,(H,16,18)/t10-/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)=72.0702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.318 g/mol  logS: -4.01254  SlogP: 2.1989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464124  Sterimol/B1: 2.26485  Sterimol/B2: 2.34333  Sterimol/B3: 5.35271
  Sterimol/B4: 5.81539  Sterimol/L: 18.2934 
 
 Surface and Volume Properties
  Accessible surface: 557.227  Positive charged surface: 311.26  Negative charged surface: 245.967  Volume: 283.25
  Hydrophobic surface: 386.568  Hydrophilic surface: 170.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.