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


ACROSORGANICS-ZINC01681222

 MMsINC code: MMs00010790
Type: Neutral
Formula: C6H13N
SMILES:   N1C(CCC1C)C
InChI:   InChI=1/C6H13N/c1-5-3-4-6(2)7-5/h5-7H,3-4H2,1-2H3/t5-,6-/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)=2.62129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 99.177 g/mol  logS: -0.56428  SlogP: 1.1468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167506  Sterimol/B1: 2.52132  Sterimol/B2: 2.80396  Sterimol/B3: 3.24761
  Sterimol/B4: 4.23723  Sterimol/L: 9.38691 
 
 Surface and Volume Properties
  Accessible surface: 295.322  Positive charged surface: 232.465  Negative charged surface: 62.8564  Volume: 121
  Hydrophobic surface: 232.301  Hydrophilic surface: 63.021
 
 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


MMs00010791
ACROSORGANICS-ZINC01681222