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


PUBCHEM-ZINC02740160

 MMsINC code: MMs02914369
Type: Neutral
Formula: C13H25NO2
SMILES:   O1CCCC1C(=O)NCC(CCCC)CC
InChI:   InChI=1/C13H25NO2/c1-3-5-7-11(4-2)10-14-13(15)12-8-6-9-16-12/h11-12H,3-10H2,1-2H3,(H,14,15)/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)=34.3467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.348 g/mol  logS: -3.24976  SlogP: 2.498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0705908  Sterimol/B1: 2.1479  Sterimol/B2: 2.86268  Sterimol/B3: 3.9038
  Sterimol/B4: 8.57765  Sterimol/L: 14.8679 
 
 Surface and Volume Properties
  Accessible surface: 516.56  Positive charged surface: 400.738  Negative charged surface: 115.822  Volume: 253.25
  Hydrophobic surface: 418.474  Hydrophilic surface: 98.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.