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


NCID-ZINC01683187

 MMsINC code: MMs02316745
Type: Neutral
Formula: C7H14N2O3
SMILES:   O(C(=O)CCC(N)C(=O)N)CC
InChI:   InChI=1/C7H14N2O3/c1-2-12-6(10)4-3-5(8)7(9)11/h5H,2-4,8H2,1H3,(H2,9,11)/t5-/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)=19.6095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.2 g/mol  logS: -0.37953  SlogP: -0.8577  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0544038  Sterimol/B1: 2.68852  Sterimol/B2: 3.16964  Sterimol/B3: 3.53618
  Sterimol/B4: 3.72748  Sterimol/L: 13.4317 
 
 Surface and Volume Properties
  Accessible surface: 396.91  Positive charged surface: 288.568  Negative charged surface: 108.343  Volume: 169.125
  Hydrophobic surface: 180.486  Hydrophilic surface: 216.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02316746
NCID-ZINC01683187