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


PUBCHEM-ZINC05282770

 MMsINC code: MMs03231320
Type: Ionized
Formula: C20H30N2O6-2
SMILES:   O=C([O-])C1(NC(=O)CCCCC(=O)NC2(CCCCC2)C(=O)[O-])CCCCC1
InChI:   InChI=1/C20H32N2O6/c23-15(21-19(17(25)26)11-5-1-6-12-19)9-3-4-10-16(24)22-20(18(27)28)13-7-2-8-14-20/h1-14H2,(H,21,23)(H,22,24)(H,25,26)(H,27,28)/p-2

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)=72.9989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.468 g/mol  logS: -3.55792  SlogP: -0.3152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533201  Sterimol/B1: 2.92236  Sterimol/B2: 3.6555  Sterimol/B3: 5.49803
  Sterimol/B4: 5.91655  Sterimol/L: 19.604 
 
 Surface and Volume Properties
  Accessible surface: 678.714  Positive charged surface: 451.3  Negative charged surface: 227.414  Volume: 378.75
  Hydrophobic surface: 481.685  Hydrophilic surface: 197.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 4  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs03231319
PUBCHEM-ZINC05282770