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


ASINEX-ZINC04169250

 MMsINC code: MMs00314072
Type: Neutral
Formula: C11H16N2O4
SMILES:   O=C1N(C2CCCCC2)C(=O)NC1CC(O)=O
InChI:   InChI=1/C11H16N2O4/c14-9(15)6-8-10(16)13(11(17)12-8)7-4-2-1-3-5-7/h7-8H,1-6H2,(H,12,17)(H,14,15)/t8-/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)=-10.4323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.259 g/mol  logS: -1.38339  SlogP: 0.7142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0954166  Sterimol/B1: 3.26597  Sterimol/B2: 3.55129  Sterimol/B3: 3.76006
  Sterimol/B4: 4.50681  Sterimol/L: 14.4327 
 
 Surface and Volume Properties
  Accessible surface: 434.898  Positive charged surface: 295.634  Negative charged surface: 139.264  Volume: 215.875
  Hydrophobic surface: 253.316  Hydrophilic surface: 181.582
 
 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


MMs00314073
ASINEX-ZINC04169250