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


NCID-ZINC01606955

 MMsINC code: MMs02258792
Type: Neutral
Formula: C10H11NO5
SMILES:   o1c(ccc1[N+](=O)[O-])\C=C\C(OC(C)C)=O
InChI:   InChI=1/C10H11NO5/c1-7(2)15-10(12)6-4-8-3-5-9(16-8)11(13)14/h3-7H,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)=38.9724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.2 g/mol  logS: -3.77991  SlogP: 2.1526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381622  Sterimol/B1: 2.47461  Sterimol/B2: 3.60472  Sterimol/B3: 4.11391
  Sterimol/B4: 5.12163  Sterimol/L: 15.0907 
 
 Surface and Volume Properties
  Accessible surface: 456.856  Positive charged surface: 225.436  Negative charged surface: 231.421  Volume: 199.5
  Hydrophobic surface: 267.397  Hydrophilic surface: 189.459
 
 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.