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


IBS-ZINC02434661

 MMsINC code: MMs01863095
Type: Neutral
Formula: C10H20N2O4
SMILES:   O(CCNC(=O)NC(C(CC)C)C(O)=O)C
InChI:   InChI=1/C10H20N2O4/c1-4-7(2)8(9(13)14)12-10(15)11-5-6-16-3/h7-8H,4-6H2,1-3H3,(H,13,14)(H2,11,12,15)/t7-,8+/m1/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)=11.2826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.28 g/mol  logS: -0.98878  SlogP: 0.4313  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0833421  Sterimol/B1: 2.40934  Sterimol/B2: 2.76737  Sterimol/B3: 4.03939
  Sterimol/B4: 7.61754  Sterimol/L: 13.8812 
 
 Surface and Volume Properties
  Accessible surface: 484.232  Positive charged surface: 364.624  Negative charged surface: 119.608  Volume: 228.5
  Hydrophobic surface: 307.799  Hydrophilic surface: 176.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs01863096
IBS-ZINC02434661