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


NCID-ZINC04964174

 MMsINC code: MMs02420836
Type: Neutral
Formula: C8H14N2O4
SMILES:   OC(=O)C1(N)CCC(N)(CC1)C(O)=O
InChI:   InChI=1/C8H14N2O4/c9-7(5(11)12)1-2-8(10,4-3-7)6(13)14/h1-4,9-10H2,(H,11,12)(H,13,14)/t7-,8-

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)=54.1163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.21 g/mol  logS: 0.07914  SlogP: -0.8754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.251017  Sterimol/B1: 2.37225  Sterimol/B2: 3.35711  Sterimol/B3: 3.93509
  Sterimol/B4: 4.87624  Sterimol/L: 12.0243 
 
 Surface and Volume Properties
  Accessible surface: 365.235  Positive charged surface: 235.059  Negative charged surface: 130.176  Volume: 175
  Hydrophobic surface: 117.804  Hydrophilic surface: 247.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.