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


PUBCHEM-ZINC01577854

 MMsINC code: MMs02815114
Type: Neutral
Formula: C10H11NO4
SMILES:   O1CCOC1(COC=O)c1ccncc1
InChI:   InChI=1/C10H11NO4/c12-8-13-7-10(14-5-6-15-10)9-1-3-11-4-2-9/h1-4,8H,5-7H2

Download   format file 
Drug Similarity  |  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)=56.6648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.201 g/mol  logS: -0.89483  SlogP: 0.7657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.227782  Sterimol/B1: 2.43317  Sterimol/B2: 4.46299  Sterimol/B3: 4.54147
  Sterimol/B4: 4.80613  Sterimol/L: 11.9336 
 
 Surface and Volume Properties
  Accessible surface: 401.602  Positive charged surface: 312.032  Negative charged surface: 89.5698  Volume: 189.125
  Hydrophobic surface: 301.497  Hydrophilic surface: 100.105
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.