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


PUBCHEM-ZINC06358508

 MMsINC code: MMs03684928
Type: Ionized
Formula: C15H30N3O4+
SMILES:   O1CC[NH+](CC1)CCCNC(=O)NC(C(CC)C)C(OC)=O
InChI:   InChI=1/C15H29N3O4/c1-4-12(2)13(14(19)21-3)17-15(20)16-6-5-7-18-8-10-22-11-9-18/h12-13H,4-11H2,1-3H3,(H2,16,17,20)/p+1/t12-,13+/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)=26.1624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.422 g/mol  logS: -1.62522  SlogP: -0.8215  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0505869  Sterimol/B1: 2.16251  Sterimol/B2: 2.5549  Sterimol/B3: 5.15521
  Sterimol/B4: 8.19649  Sterimol/L: 18.1771 
 
 Surface and Volume Properties
  Accessible surface: 624.924  Positive charged surface: 518.199  Negative charged surface: 106.725  Volume: 324.625
  Hydrophobic surface: 462.135  Hydrophilic surface: 162.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03684927
PUBCHEM-ZINC06358508