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


CHEMDIV-ZINC00174778

 MMsINC code: MMs00835642
Type: Neutral
Formula: C9H9NO4
SMILES:   O(C(=O)c1nc(ccc1)C(O)=O)CC
InChI:   InChI=1/C9H9NO4/c1-2-14-9(13)7-5-3-4-6(10-7)8(11)12/h3-5H,2H2,1H3,(H,11,12)

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)=55.3377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.174 g/mol  logS: -1.11092  SlogP: 0.9565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0158602  Sterimol/B1: 2.37481  Sterimol/B2: 2.37567  Sterimol/B3: 4.21436
  Sterimol/B4: 5.46448  Sterimol/L: 12.3068 
 
 Surface and Volume Properties
  Accessible surface: 400.923  Positive charged surface: 242.07  Negative charged surface: 158.853  Volume: 176.375
  Hydrophobic surface: 212.934  Hydrophilic surface: 187.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00835643
CHEMDIV-ZINC00174778