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


SIAL-ZINC04763075

 MMsINC code: MMs03924870
Type: Neutral
Formula: C8H14N2O5
SMILES:   OC(=O)C(NC(=O)C(N)CC)CC(O)=O
InChI:   InChI=1/C8H14N2O5/c1-2-4(9)7(13)10-5(8(14)15)3-6(11)12/h4-5H,2-3,9H2,1H3,(H,10,13)(H,11,12)(H,14,15)/t4-,5-/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)=29.1274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.209 g/mol  logS: 0.14295  SlogP: -1.2322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126853  Sterimol/B1: 2.14201  Sterimol/B2: 4.57877  Sterimol/B3: 4.63788
  Sterimol/B4: 5.08837  Sterimol/L: 11.6489 
 
 Surface and Volume Properties
  Accessible surface: 418.308  Positive charged surface: 268.665  Negative charged surface: 149.644  Volume: 192.75
  Hydrophobic surface: 139.692  Hydrophilic surface: 278.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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


MMs03924871
SIAL-ZINC04763075