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


PUBCHEM-ZINC06273444

 MMsINC code: MMs03652227
Type: Ionized
Formula: C14H27N2O3-
SMILES:   O=C([O-])C(NC(=O)NC(CCCCC)C)C(CC)C
InChI:   InChI=1/C14H28N2O3/c1-5-7-8-9-11(4)15-14(19)16-12(13(17)18)10(3)6-2/h10-12H,5-9H2,1-4H3,(H,17,18)(H2,15,16,19)/p-1/t10-,11-,12+/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)=-3.11198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.381 g/mol  logS: -3.50844  SlogP: 1.419  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0586285  Sterimol/B1: 3.2966  Sterimol/B2: 3.55203  Sterimol/B3: 4.35962
  Sterimol/B4: 6.59083  Sterimol/L: 16.6908 
 
 Surface and Volume Properties
  Accessible surface: 574.451  Positive charged surface: 397.996  Negative charged surface: 176.455  Volume: 290.875
  Hydrophobic surface: 377.349  Hydrophilic surface: 197.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs03652226
PUBCHEM-ZINC06273444