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


PUBCHEM-ZINC06407883

 MMsINC code: MMs03711479
Type: Ionized
Formula: C12H12NO4-
SMILES:   O(C)c1ccccc1N1CCC(C(=O)[O-])C1=O
InChI:   InChI=1/C12H13NO4/c1-17-10-5-3-2-4-9(10)13-7-6-8(11(13)14)12(15)16/h2-5,8H,6-7H2,1H3,(H,15,16)/p-1/t8-/m1/s1

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)=50.1949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.231 g/mol  logS: -1.89474  SlogP: -0.202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100856  Sterimol/B1: 2.30741  Sterimol/B2: 2.40436  Sterimol/B3: 4.31903
  Sterimol/B4: 6.49928  Sterimol/L: 12.8596 
 
 Surface and Volume Properties
  Accessible surface: 415.137  Positive charged surface: 253.426  Negative charged surface: 161.711  Volume: 213.125
  Hydrophobic surface: 303.846  Hydrophilic surface: 111.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs03711478
PUBCHEM-ZINC06407883