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


MAYBRIDGE-ZINC00151535

 MMsINC code: MMs02141834
Type: Neutral
Formula: C11H11NO6
SMILES:   O(CC(=O)Nc1cc(ccc1)C(O)=O)CC(O)=O
InChI:   InChI=1/C11H11NO6/c13-9(5-18-6-10(14)15)12-8-3-1-2-7(4-8)11(16)17/h1-4H,5-6H2,(H,12,13)(H,14,15)(H,16,17)

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)=65.5112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.21 g/mol  logS: -1.69485  SlogP: 0.4245  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0185726  Sterimol/B1: 2.21849  Sterimol/B2: 2.89633  Sterimol/B3: 3.29974
  Sterimol/B4: 6.3029  Sterimol/L: 15.1196 
 
 Surface and Volume Properties
  Accessible surface: 471.433  Positive charged surface: 287.097  Negative charged surface: 184.337  Volume: 218.5
  Hydrophobic surface: 217.084  Hydrophilic surface: 254.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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


MMs02141835
MAYBRIDGE-ZINC00151535