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


PUBCHEM-ZINC05133663

 MMsINC code: MMs03208582
Type: Neutral
Formula: C19H34N2O4
SMILES:   O=C1NCC(N1CCC(O)C1CCCCC1)CCCCCCC(O)=O
InChI:   InChI=1/C19H34N2O4/c22-17(15-8-4-3-5-9-15)12-13-21-16(14-20-19(21)25)10-6-1-2-7-11-18(23)24/h15-17,22H,1-14H2,(H,20,25)(H,23,24)/t16-,17+/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)=13.8458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.491 g/mol  logS: -3.33429  SlogP: 3.1367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558982  Sterimol/B1: 2.35661  Sterimol/B2: 3.21872  Sterimol/B3: 4.44756
  Sterimol/B4: 9.1326  Sterimol/L: 19.8848 
 
 Surface and Volume Properties
  Accessible surface: 682.119  Positive charged surface: 526.079  Negative charged surface: 156.04  Volume: 363
  Hydrophobic surface: 475.234  Hydrophilic surface: 206.885
 
 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


MMs03208583
PUBCHEM-ZINC05133663