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


ASINEX-ZINC03152613

 MMsINC code: MMs00287051
Type: Neutral
Formula: C14H27N3O5
SMILES:   O(C(C)(C)C)C(=O)NC(C(=O)NC(CC(C)C)C(=O)N)CO
InChI:   InChI=1/C14H27N3O5/c1-8(2)6-9(11(15)19)16-12(20)10(7-18)17-13(21)22-14(3,4)5/h8-10,18H,6-7H2,1-5H3,(H2,15,19)(H,16,20)(H,17,21)/t9-,10-/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)=59.3101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.386 g/mol  logS: -2.62957  SlogP: -0.1118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0829728  Sterimol/B1: 2.58549  Sterimol/B2: 2.79013  Sterimol/B3: 4.7413
  Sterimol/B4: 7.164  Sterimol/L: 16.2267 
 
 Surface and Volume Properties
  Accessible surface: 592.713  Positive charged surface: 424.235  Negative charged surface: 168.478  Volume: 310.375
  Hydrophobic surface: 307.205  Hydrophilic surface: 285.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.