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


AURORAFEINCHEMIE-ZINC04071793

 MMsINC code: MMs00465553
Type: Neutral
Formula: C8H15NO5
SMILES:   O(C(C(OCC)C(O)=O)C(=O)N)CC
InChI:   InChI=1/C8H15NO5/c1-3-13-5(7(9)10)6(8(11)12)14-4-2/h5-6H,3-4H2,1-2H3,(H2,9,10)(H,11,12)/t5-,6-/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)=36.9556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.21 g/mol  logS: -0.80464  SlogP: -0.6335  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.269407  Sterimol/B1: 2.43857  Sterimol/B2: 3.88223  Sterimol/B3: 5.35475
  Sterimol/B4: 5.3617  Sterimol/L: 12.2916 
 
 Surface and Volume Properties
  Accessible surface: 425.956  Positive charged surface: 297.699  Negative charged surface: 128.258  Volume: 189.5
  Hydrophobic surface: 204.756  Hydrophilic surface: 221.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00465554
AURORAFEINCHEMIE-ZINC04071793