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


ALFAAESAR-ZINC02572189

 MMsINC code: MMs00023952
Type: Neutral
Formula: C7H12N2O5
SMILES:   O(CC)C(=O)NC(CC(=O)N)C(O)=O
InChI:   InChI=1/C7H12N2O5/c1-2-14-7(13)9-4(6(11)12)3-5(8)10/h4H,2-3H2,1H3,(H2,8,10)(H,9,13)(H,11,12)/t4-/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)=-3.29242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.182 g/mol  logS: -0.32346  SlogP: -0.9389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0610456  Sterimol/B1: 2.4766  Sterimol/B2: 3.43175  Sterimol/B3: 3.98481
  Sterimol/B4: 5.71636  Sterimol/L: 12.4962 
 
 Surface and Volume Properties
  Accessible surface: 412.56  Positive charged surface: 279.136  Negative charged surface: 133.424  Volume: 177.375
  Hydrophobic surface: 147.654  Hydrophilic surface: 264.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00023953
ALFAAESAR-ZINC02572189