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


ASINEX-ZINC02899055

 MMsINC code: MMs00280570
Type: Neutral
Formula: C13H16N2O5
SMILES:   O(Cc1ccccc1)C(=O)N(C(CC(=O)N)C(O)=O)C
InChI:   InChI=1/C13H16N2O5/c1-15(10(12(17)18)7-11(14)16)13(19)20-8-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H2,14,16)(H,17,18)/t10-/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)=29.2117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.28 g/mol  logS: -1.65816  SlogP: 0.85  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0803512  Sterimol/B1: 1.969  Sterimol/B2: 3.87489  Sterimol/B3: 5.23548
  Sterimol/B4: 5.7508  Sterimol/L: 14.5274 
 
 Surface and Volume Properties
  Accessible surface: 514.552  Positive charged surface: 335.751  Negative charged surface: 178.801  Volume: 257
  Hydrophobic surface: 307.839  Hydrophilic surface: 206.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00280571
ASINEX-ZINC02899055