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


PUBCHEM-ZINC02386662

 MMsINC code: MMs02886537
Type: Ionized
Formula: C14H22N3O6-
SMILES:   O(C(C)(C)C)C(=O)NCC(=O)N1CCCC1C(=O)NCC(=O)[O-]
InChI:   InChI=1/C14H23N3O6/c1-14(2,3)23-13(22)16-7-10(18)17-6-4-5-9(17)12(21)15-8-11(19)20/h9H,4-8H2,1-3H3,(H,15,21)(H,16,22)(H,19,20)/p-1/t9-/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)=40.7448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.345 g/mol  logS: -1.86938  SlogP: -1.6318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473669  Sterimol/B1: 2.11699  Sterimol/B2: 4.8931  Sterimol/B3: 5.73848
  Sterimol/B4: 5.74788  Sterimol/L: 16.7585 
 
 Surface and Volume Properties
  Accessible surface: 603.444  Positive charged surface: 400.12  Negative charged surface: 203.325  Volume: 305.875
  Hydrophobic surface: 347.368  Hydrophilic surface: 256.076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs02886536
PUBCHEM-ZINC02386662