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


NCID-ZINC01601242

 MMsINC code: MMs02254205
Type: Neutral
Formula: C8H17NO
SMILES:   OC1CCCCC1(NC)C
InChI:   InChI=1/C8H17NO/c1-8(9-2)6-4-3-5-7(8)10/h7,9-10H,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)=41.8722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.23 g/mol  logS: -0.43807  SlogP: 0.8994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.3064  Sterimol/B1: 1.969  Sterimol/B2: 4.11787  Sterimol/B3: 4.49523
  Sterimol/B4: 4.55894  Sterimol/L: 9.93942 
 
 Surface and Volume Properties
  Accessible surface: 330.36  Positive charged surface: 270.171  Negative charged surface: 60.1885  Volume: 158.375
  Hydrophobic surface: 252.964  Hydrophilic surface: 77.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02254206
NCID-ZINC01601242