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


CHEMBLOCK-ZINC04698379

 MMsINC code: MMs00570842
Type: Neutral
Formula: C12H11NO5
SMILES:   OC1(CC(=O)N(C1=O)c1ccccc1)CC(O)=O
InChI:   InChI=1/C12H11NO5/c14-9-6-12(18,7-10(15)16)11(17)13(9)8-4-2-1-3-5-8/h1-5,18H,6-7H2,(H,15,16)/t12-/m0/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)=53.2029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.222 g/mol  logS: -1.57427  SlogP: 0.1557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106686  Sterimol/B1: 3.17894  Sterimol/B2: 3.27655  Sterimol/B3: 3.46391
  Sterimol/B4: 5.20391  Sterimol/L: 12.7162 
 
 Surface and Volume Properties
  Accessible surface: 433.186  Positive charged surface: 237.149  Negative charged surface: 196.038  Volume: 214.75
  Hydrophobic surface: 256.341  Hydrophilic surface: 176.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  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:  
   

Ions/Tautomers related molecules


MMs00570843
CHEMBLOCK-ZINC04698379