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


PUBCHEM-ZINC04544219

 MMsINC code: MMs03131683
Type: Neutral
Formula: C10H20N2O4
SMILES:   OC(=O)C(NCCNC(CC)C(O)=O)CC
InChI:   InChI=1/C10H20N2O4/c1-3-7(9(13)14)11-5-6-12-8(4-2)10(15)16/h7-8,11-12H,3-6H2,1-2H3,(H,13,14)(H,15,16)/t7-,8-/m0/s1

Download   format file 
Drug Similarity  |  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)=43.9416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.28 g/mol  logS: -0.17406  SlogP: -0.108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0599835  Sterimol/B1: 2.00921  Sterimol/B2: 2.72592  Sterimol/B3: 4.10219
  Sterimol/B4: 5.89429  Sterimol/L: 13.8897 
 
 Surface and Volume Properties
  Accessible surface: 476.666  Positive charged surface: 327.52  Negative charged surface: 149.146  Volume: 228.75
  Hydrophobic surface: 241.314  Hydrophilic surface: 235.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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


MMs03131684
PUBCHEM-ZINC04544219