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


IBS-ZINC02333658

 MMsINC code: MMs01835193
Type: Ionized
Formula: C11H21N2O3-
SMILES:   O=C([O-])C(NC(=O)NCCCC)CC(C)C
InChI:   InChI=1/C11H22N2O3/c1-4-5-6-12-11(16)13-9(10(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,14,15)(H2,12,13,16)/p-1/t9-/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)=-5.50699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.3 g/mol  logS: -2.46424  SlogP: 0.2503  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0754271  Sterimol/B1: 3.27027  Sterimol/B2: 3.92779  Sterimol/B3: 4.09956
  Sterimol/B4: 5.62361  Sterimol/L: 14.75 
 
 Surface and Volume Properties
  Accessible surface: 497.429  Positive charged surface: 343.277  Negative charged surface: 154.152  Volume: 238.75
  Hydrophobic surface: 303.413  Hydrophilic surface: 194.016
 
 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:


MMs01835192
IBS-ZINC02333658