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


CHEMBRIDGE-ZINC00290272

 MMsINC code: MMs00601962
Type: Neutral
Formula: C15H15NO6
SMILES:   O1C(O)(C(C(=O)N)C(OCC)=O)C(=O)C=C1c1ccccc1
InChI:   InChI=1/C15H15NO6/c1-2-21-14(19)12(13(16)18)15(20)11(17)8-10(22-15)9-6-4-3-5-7-9/h3-8,12,20H,2H2,1H3,(H2,16,18)/t12-,15+/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)=40.0242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.286 g/mol  logS: -3.0547  SlogP: -0.02  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.201038  Sterimol/B1: 2.55716  Sterimol/B2: 4.30798  Sterimol/B3: 4.71097
  Sterimol/B4: 8.33218  Sterimol/L: 13.4396 
 
 Surface and Volume Properties
  Accessible surface: 526.188  Positive charged surface: 315.468  Negative charged surface: 210.72  Volume: 271.5
  Hydrophobic surface: 320.021  Hydrophilic surface: 206.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.