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


PUBCHEM-ZINC03871655

 MMsINC code: MMs03080618
Type: Neutral
Formula: C16H31N3O4
SMILES:   O=C(NC(C(C)(C)C)C(=O)N(C)C)C(CCCC)CN(O)C=O
InChI:   InChI=1/C16H31N3O4/c1-7-8-9-12(10-19(23)11-20)14(21)17-13(16(2,3)4)15(22)18(5)6/h11-13,23H,7-10H2,1-6H3,(H,17,21)/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)=95.6174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.441 g/mol  logS: -2.2638  SlogP: 1.2595  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147057  Sterimol/B1: 3.74222  Sterimol/B2: 3.76674  Sterimol/B3: 5.2308
  Sterimol/B4: 6.35606  Sterimol/L: 16.4282 
 
 Surface and Volume Properties
  Accessible surface: 574.122  Positive charged surface: 438.287  Negative charged surface: 135.835  Volume: 337.625
  Hydrophobic surface: 399.879  Hydrophilic surface: 174.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules: no related molecules available.