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


NCID-ZINC01582837

 MMsINC code: MMs02239797
Type: Neutral
Formula: C10H9NO4
SMILES:   O1N(C(OCC)=O)C(=O)c2c1cccc2
InChI:   InChI=1/C10H9NO4/c1-2-14-10(13)11-9(12)7-5-3-4-6-8(7)15-11/h3-6H,2H2,1H3

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)=38.2137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.185 g/mol  logS: -2.5275  SlogP: 1.5927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0109603  Sterimol/B1: 2.37521  Sterimol/B2: 2.37535  Sterimol/B3: 3.20993
  Sterimol/B4: 5.38659  Sterimol/L: 14.1511 
 
 Surface and Volume Properties
  Accessible surface: 409.033  Positive charged surface: 242.129  Negative charged surface: 166.904  Volume: 183.875
  Hydrophobic surface: 297.343  Hydrophilic surface: 111.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.