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


PUBCHEM-ZINC06361333

 MMsINC code: MMs03686869
Type: Neutral
Formula: C20H32N2O5
SMILES:   O1CCNC(=O)C(C\C=C\CCCCC1=O)CC(=O)NC1(CCCC1)CO
InChI:   InChI=1/C20H32N2O5/c23-15-20(10-6-7-11-20)22-17(24)14-16-8-4-2-1-3-5-9-18(25)27-13-12-21-19(16)26/h2,4,16,23H,1,3,5-15H2,(H,21,26)(H,22,24)/b4-2+/t16-/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)=62.1504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.485 g/mol  logS: -2.06649  SlogP: 1.5937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.075863  Sterimol/B1: 3.01269  Sterimol/B2: 3.59324  Sterimol/B3: 4.61503
  Sterimol/B4: 8.24064  Sterimol/L: 17.2593 
 
 Surface and Volume Properties
  Accessible surface: 643.419  Positive charged surface: 494.456  Negative charged surface: 148.963  Volume: 380.25
  Hydrophobic surface: 493.047  Hydrophilic surface: 150.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.