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


PUBCHEM-ZINC02013956

 MMsINC code: MMs02850804
Type: Neutral
Formula: C13H26N2O2
SMILES:   OC(=O)CC(NCCCN1CCCCC1C)C
InChI:   InChI=1/C13H26N2O2/c1-11(10-13(16)17)14-7-5-9-15-8-4-3-6-12(15)2/h11-12,14H,3-10H2,1-2H3,(H,16,17)/t11-,12-/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)=12.8418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.363 g/mol  logS: -0.74347  SlogP: 1.7037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0941482  Sterimol/B1: 2.02329  Sterimol/B2: 2.32014  Sterimol/B3: 4.78743
  Sterimol/B4: 6.01785  Sterimol/L: 14.8103 
 
 Surface and Volume Properties
  Accessible surface: 518.017  Positive charged surface: 404.396  Negative charged surface: 113.621  Volume: 264.125
  Hydrophobic surface: 373.213  Hydrophilic surface: 144.804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02850805
PUBCHEM-ZINC02013956