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


ACROSORGANICS-ZINC03861347

 MMsINC code: MMs00015856
Type: Neutral
Formula: C7H15N
SMILES:   N1CC(CC(C1)C)C
InChI:   InChI=1/C7H15N/c1-6-3-7(2)5-8-4-6/h6-8H,3-5H2,1-2H3/t6-,7+

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)=4.68268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 113.204 g/mol  logS: -0.51517  SlogP: 1.2519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15551  Sterimol/B1: 2.53976  Sterimol/B2: 2.57507  Sterimol/B3: 3.10782
  Sterimol/B4: 5.09446  Sterimol/L: 9.74422 
 
 Surface and Volume Properties
  Accessible surface: 313.414  Positive charged surface: 259.65  Negative charged surface: 53.7637  Volume: 135.875
  Hydrophobic surface: 239.585  Hydrophilic surface: 73.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs00015857
ACROSORGANICS-ZINC03861347