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


ACROSORGANICS-ZINC06030908

 MMsINC code: MMs00018807
Type: Neutral
Formula: C7H16N+
SMILES:   [NH3+]C1CC(CCC1)C
InChI:   InChI=1/C7H15N/c1-6-3-2-4-7(8)5-6/h6-7H,2-5,8H2,1H3/p+1/t6-,7-/m1/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)=6.21699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.212 g/mol  logS: -1.24387  SlogP: 0.807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.276081  Sterimol/B1: 2.78482  Sterimol/B2: 3.06128  Sterimol/B3: 3.25052
  Sterimol/B4: 4.70425  Sterimol/L: 8.81237 
 
 Surface and Volume Properties
  Accessible surface: 313.257  Positive charged surface: 267.881  Negative charged surface: 45.3762  Volume: 139.375
  Hydrophobic surface: 233.986  Hydrophilic surface: 79.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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


MMs00018808
ACROSORGANICS-ZINC06030908