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


NCID-ZINC01704464

 MMsINC code: MMs02333263
Type: Neutral
Formula: C12H22N2O4
SMILES:   O(C(=O)C)CCN1CCN(CC1)CCOC(=O)C
InChI:   InChI=1/C12H22N2O4/c1-11(15)17-9-7-13-3-5-14(6-4-13)8-10-18-12(2)16/h3-10H2,1-2H3

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)=63.7372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.318 g/mol  logS: -0.36622  SlogP: -0.2698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126708  Sterimol/B1: 2.76045  Sterimol/B2: 2.91874  Sterimol/B3: 5.17022
  Sterimol/B4: 5.42026  Sterimol/L: 16.6603 
 
 Surface and Volume Properties
  Accessible surface: 534.226  Positive charged surface: 413.505  Negative charged surface: 120.721  Volume: 256.75
  Hydrophobic surface: 442.765  Hydrophilic surface: 91.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs02333264
NCID-ZINC01704464