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


IBS-ZINC02414856

 MMsINC code: MMs01856456
Type: Ionized
Formula: C10H19N2O3-
SMILES:   O=C([O-])C(NC(=O)NCCCC)C(C)C
InChI:   InChI=1/C10H20N2O3/c1-4-5-6-11-10(15)12-8(7(2)3)9(13)14/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)=-6.93843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.273 g/mol  logS: -1.63557  SlogP: -0.1398  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.069076  Sterimol/B1: 3.34425  Sterimol/B2: 3.60729  Sterimol/B3: 3.66776
  Sterimol/B4: 4.38932  Sterimol/L: 15.2113 
 
 Surface and Volume Properties
  Accessible surface: 466.957  Positive charged surface: 317.404  Negative charged surface: 149.553  Volume: 219.75
  Hydrophobic surface: 280.623  Hydrophilic surface: 186.334
 
 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:


MMs01856455
IBS-ZINC02414856