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


SIAL-ZINC04762435

 MMsINC code: MMs03924832
Type: Neutral
Formula: C6H12N2O4
SMILES:   OC(=O)C(NC(=O)CCN)CO
InChI:   InChI=1/C6H12N2O4/c7-2-1-5(10)8-4(3-9)6(11)12/h4,9H,1-3,7H2,(H,8,10)(H,11,12)/t4-/m1/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)=15.5704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.172 g/mol  logS: 0.87031  SlogP: -2.1031  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0836059  Sterimol/B1: 2.61962  Sterimol/B2: 3.44735  Sterimol/B3: 3.52855
  Sterimol/B4: 3.79285  Sterimol/L: 12.4651 
 
 Surface and Volume Properties
  Accessible surface: 375.11  Positive charged surface: 278.392  Negative charged surface: 96.7183  Volume: 157.5
  Hydrophobic surface: 134.922  Hydrophilic surface: 240.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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: no related molecules available.