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


PUBCHEM-ZINC05759308

 MMsINC code: MMs03373279
Type: Neutral
Formula: C11H13NO5
SMILES:   o1c(ccc1[N+](=O)[O-])\C=C\C(OCC(C)C)=O
InChI:   InChI=1/C11H13NO5/c1-8(2)7-16-11(13)6-4-9-3-5-10(17-9)12(14)15/h3-6,8H,7H2,1-2H3/b6-4+

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)=40.0052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.227 g/mol  logS: -3.85624  SlogP: 2.4002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0223737  Sterimol/B1: 2.3471  Sterimol/B2: 3.65265  Sterimol/B3: 3.76587
  Sterimol/B4: 5.02602  Sterimol/L: 16.1955 
 
 Surface and Volume Properties
  Accessible surface: 481.654  Positive charged surface: 255.111  Negative charged surface: 226.543  Volume: 218.625
  Hydrophobic surface: 292.862  Hydrophilic surface: 188.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.