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


BACHEM-ZINC02517135

 MMsINC code: MMs00483335
Type: Ionized
Formula: C12H22N3O5-
SMILES:   O(C(C)(C)C)C(=O)NC(CCCCNC(=O)N)C(=O)[O-]
InChI:   InChI=1/C12H23N3O5/c1-12(2,3)20-11(19)15-8(9(16)17)6-4-5-7-14-10(13)18/h8H,4-7H2,1-3H3,(H,15,19)(H,16,17)(H3,13,14,18)/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)=-21.1331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.324 g/mol  logS: -1.80294  SlogP: -0.5318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0778951  Sterimol/B1: 2.38105  Sterimol/B2: 3.91457  Sterimol/B3: 4.78235
  Sterimol/B4: 7.60029  Sterimol/L: 15.1399 
 
 Surface and Volume Properties
  Accessible surface: 560.236  Positive charged surface: 382.608  Negative charged surface: 177.628  Volume: 276.625
  Hydrophobic surface: 260.835  Hydrophilic surface: 299.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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:


MMs00483334
BACHEM-ZINC02517135