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


ASINEX-ZINC02510428

 MMsINC code: MMs00274150
Type: Neutral
Formula: C10H21NO
SMILES:   OC(CNC1CC(CCC1)C)C
InChI:   InChI=1/C10H21NO/c1-8-4-3-5-10(6-8)11-7-9(2)12/h8-12H,3-7H2,1-2H3/t8-,9+,10-/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)=25.1981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.284 g/mol  logS: -1.46851  SlogP: 1.5355  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118694  Sterimol/B1: 2.00125  Sterimol/B2: 2.51931  Sterimol/B3: 4.64118
  Sterimol/B4: 5.27191  Sterimol/L: 12.6261 
 
 Surface and Volume Properties
  Accessible surface: 404.723  Positive charged surface: 313.035  Negative charged surface: 91.6878  Volume: 195.25
  Hydrophobic surface: 308.506  Hydrophilic surface: 96.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00274151
ASINEX-ZINC02510428