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


NCID-ZINC01576276

 MMsINC code: MMs02234860
Type: Neutral
Formula: C7H14N2O4
SMILES:   OC(=O)C(NC(=O)C(N)CC)CO
InChI:   InChI=1/C7H14N2O4/c1-2-4(8)6(11)9-5(3-10)7(12)13/h4-5,10H,2-3,8H2,1H3,(H,9,11)(H,12,13)/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)=35.5815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.199 g/mol  logS: 0.22325  SlogP: -1.7146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0969139  Sterimol/B1: 2.82693  Sterimol/B2: 3.0658  Sterimol/B3: 3.57504
  Sterimol/B4: 4.73265  Sterimol/L: 11.6689 
 
 Surface and Volume Properties
  Accessible surface: 400.034  Positive charged surface: 284.431  Negative charged surface: 115.602  Volume: 175.25
  Hydrophobic surface: 155.896  Hydrophilic surface: 244.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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: no related molecules available.