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


ACDBLOCKS-ZINC03732254

 MMsINC code: MMs00001444
Type: Tautomer
Formula: C8H17N
SMILES:   N1CCCC1C(CC)C
InChI:   InChI=1/C8H17N/c1-3-7(2)8-5-4-6-9-8/h7-9H,3-6H2,1-2H3/t7-,8-/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)=19.9011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.231 g/mol  logS: -1.15583  SlogP: 1.7845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193988  Sterimol/B1: 3.03182  Sterimol/B2: 3.14603  Sterimol/B3: 3.44676
  Sterimol/B4: 3.58739  Sterimol/L: 10.6407 
 
 Surface and Volume Properties
  Accessible surface: 333.193  Positive charged surface: 261.077  Negative charged surface: 72.1166  Volume: 153.375
  Hydrophobic surface: 279.417  Hydrophilic surface: 53.776
 
 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:  
   
Parent related molecule:


MMs00001443
ACDBLOCKS-ZINC03732254