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


NCID-ZINC01687671

 MMsINC code: MMs02320369
Type: Neutral
Formula: C10H20N2O4
SMILES:   OC(=O)C(NCCCCNC(C(O)=O)C)C
InChI:   InChI=1/C10H20N2O4/c1-7(9(13)14)11-5-3-4-6-12-8(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 
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)=30.0818 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: 0.046915  Sterimol/B1: 2.03928  Sterimol/B2: 3.3561  Sterimol/B3: 3.45456
  Sterimol/B4: 4.63769  Sterimol/L: 17.2635 
 
 Surface and Volume Properties
  Accessible surface: 496.911  Positive charged surface: 347.075  Negative charged surface: 149.836  Volume: 229.25
  Hydrophobic surface: 243.048  Hydrophilic surface: 253.863
 
 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: no related molecules available.