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


IBS-ZINC04024018

 MMsINC code: MMs01874489
Type: Ionized
Formula: C10H10NO4-
SMILES:   Oc1ccc(cc1)C(=O)NCCC(=O)[O-]
InChI:   InChI=1/C10H11NO4/c12-8-3-1-7(2-4-8)10(15)11-6-5-9(13)14/h1-4,12H,5-6H2,(H,11,15)(H,13,14)/p-1

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)=15.1038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.193 g/mol  logS: -1.30727  SlogP: -0.738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0186632  Sterimol/B1: 2.53779  Sterimol/B2: 2.54618  Sterimol/B3: 2.56907
  Sterimol/B4: 5.26635  Sterimol/L: 14.4142 
 
 Surface and Volume Properties
  Accessible surface: 413.218  Positive charged surface: 223.07  Negative charged surface: 190.148  Volume: 188.5
  Hydrophobic surface: 221.914  Hydrophilic surface: 191.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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:  
   
Parent related molecule:


MMs01874488
IBS-ZINC04024018