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


NCID-ZINC01692996

 MMsINC code: MMs02324598
Type: Neutral
Formula: C8H17NO
SMILES:   OC(CC)C1NCCCC1
InChI:   InChI=1/C8H17NO/c1-2-8(10)7-5-3-4-6-9-7/h7-10H,2-6H2,1H3/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)=13.5157 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: 0.117936  Sterimol/B1: 2.69411  Sterimol/B2: 3.16827  Sterimol/B3: 3.59817
  Sterimol/B4: 4.0835  Sterimol/L: 11.191 
 
 Surface and Volume Properties
  Accessible surface: 352.193  Positive charged surface: 284.404  Negative charged surface: 67.7883  Volume: 162.625
  Hydrophobic surface: 277.962  Hydrophilic surface: 74.231
 
 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


MMs02324599
NCID-ZINC01692996