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


BACHEM-ZINC02560682

 MMsINC code: MMs00483821
Type: Neutral
Formula: C10H20N2O4
SMILES:   O(C(C)(C)C)C(=O)NC(CCC(=O)N)CO
InChI:   InChI=1/C10H20N2O4/c1-10(2,3)16-9(15)12-7(6-13)4-5-8(11)14/h7,13H,4-6H2,1-3H3,(H2,11,14)(H,12,15)/t7-/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)=16.5529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.28 g/mol  logS: -0.98127  SlogP: 0.1375  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0876663  Sterimol/B1: 3.10462  Sterimol/B2: 3.77241  Sterimol/B3: 4.41502
  Sterimol/B4: 5.37746  Sterimol/L: 13.4003 
 
 Surface and Volume Properties
  Accessible surface: 479.762  Positive charged surface: 351.569  Negative charged surface: 128.193  Volume: 227.375
  Hydrophobic surface: 237.253  Hydrophilic surface: 242.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.