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


NCID-ZINC00398682

 MMsINC code: MMs02215880
Type: Neutral
Formula: C10H11NO4
SMILES:   O(C(=O)c1cc(N)ccc1C(OC)=O)C
InChI:   InChI=1/C10H11NO4/c1-14-9(12)7-4-3-6(11)5-8(7)10(13)15-2/h3-5H,11H2,1-2H3

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)=60.0857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.201 g/mol  logS: -1.86922  SlogP: 0.842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340359  Sterimol/B1: 2.22574  Sterimol/B2: 3.00546  Sterimol/B3: 3.26597
  Sterimol/B4: 7.87003  Sterimol/L: 11.7454 
 
 Surface and Volume Properties
  Accessible surface: 414.878  Positive charged surface: 315.097  Negative charged surface: 99.7802  Volume: 192.75
  Hydrophobic surface: 295.285  Hydrophilic surface: 119.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.