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


PEPTECH-ZINC02575736

 MMsINC code: MMs02616836
Type: Neutral
Formula: C7H16N2O2
SMILES:   OC(=O)CC(N)CCCCN
InChI:   InChI=1/C7H16N2O2/c8-4-2-1-3-6(9)5-7(10)11/h6H,1-5,8-9H2,(H,10,11)/t6-/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)=-4.16384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.217 g/mol  logS: 0.54367  SlogP: -0.0826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0563906  Sterimol/B1: 2.59846  Sterimol/B2: 3.07015  Sterimol/B3: 3.15089
  Sterimol/B4: 3.47926  Sterimol/L: 14.0792 
 
 Surface and Volume Properties
  Accessible surface: 385.495  Positive charged surface: 300.629  Negative charged surface: 84.8661  Volume: 166.5
  Hydrophobic surface: 181.092  Hydrophilic surface: 204.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02616837
PEPTECH-ZINC02575736