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


IBS-ZINC02414633

 MMsINC code: MMs01856391
Type: Ionized
Formula: C10H19N2O3-
SMILES:   O=C([O-])C(NC(=O)NCCC)CC(C)C
InChI:   InChI=1/C10H20N2O3/c1-4-5-11-10(15)12-8(9(13)14)6-7(2)3/h7-8H,4-6H2,1-3H3,(H,13,14)(H2,11,12,15)/p-1/t8-/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)=-5.31636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.273 g/mol  logS: -1.94902  SlogP: -0.1398  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0949142  Sterimol/B1: 3.50878  Sterimol/B2: 3.61734  Sterimol/B3: 3.67645
  Sterimol/B4: 6.07178  Sterimol/L: 13.5984 
 
 Surface and Volume Properties
  Accessible surface: 463.721  Positive charged surface: 313.838  Negative charged surface: 149.884  Volume: 221.25
  Hydrophobic surface: 271.639  Hydrophilic surface: 192.082
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 2  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:  
   
Parent related molecule:


MMs01856390
IBS-ZINC02414633