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


PUBCHEM-ZINC03825189

 MMsINC code: MMs03077309
Type: Neutral
Formula: C8H12N2O4
SMILES:   O1C2N(CC1CC(N)C(O)=O)C(=O)C2
InChI:   InChI=1/C8H12N2O4/c9-5(8(12)13)1-4-3-10-6(11)2-7(10)14-4/h4-5,7H,1-3,9H2,(H,12,13)/t4-,5-,7-/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)=94.7841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.194 g/mol  logS: 0.25094  SlogP: -1.2544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160669  Sterimol/B1: 2.31476  Sterimol/B2: 3.20644  Sterimol/B3: 4.07966
  Sterimol/B4: 4.49863  Sterimol/L: 11.8863 
 
 Surface and Volume Properties
  Accessible surface: 376.61  Positive charged surface: 202.903  Negative charged surface: 117.447  Volume: 174.25
  Hydrophobic surface: 156.391  Hydrophilic surface: 220.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.