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


KEYORGANICS-ZINC02557511

 MMsINC code: MMs02110670
Type: Neutral
Formula: C7H12N2O4
SMILES:   OC1CC(N(C1)C(=O)N)C(OC)=O
InChI:   InChI=1/C7H12N2O4/c1-13-6(11)5-2-4(10)3-9(5)7(8)12/h4-5,10H,2-3H2,1H3,(H2,8,12)/t4-,5-/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)=17.2272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.183 g/mol  logS: -0.16057  SlogP: -1.3267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109446  Sterimol/B1: 2.69437  Sterimol/B2: 3.51694  Sterimol/B3: 4.25747
  Sterimol/B4: 5.07062  Sterimol/L: 10.8229 
 
 Surface and Volume Properties
  Accessible surface: 376.599  Positive charged surface: 287.426  Negative charged surface: 89.1732  Volume: 167.625
  Hydrophobic surface: 200.149  Hydrophilic surface: 176.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.