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


NCID-ZINC05368863

 MMsINC code: MMs02455112
Type: Neutral
Formula: C10H19NO
SMILES:   O=C(N)C1C(CCC1C)C(C)C
InChI:   InChI=1/C10H19NO/c1-6(2)8-5-4-7(3)9(8)10(11)12/h6-9H,4-5H2,1-3H3,(H2,11,12)/t7-,8-,9+/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)=31.9186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.268 g/mol  logS: -3.26928  SlogP: 1.79  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154794  Sterimol/B1: 2.42719  Sterimol/B2: 3.56944  Sterimol/B3: 3.74891
  Sterimol/B4: 5.25557  Sterimol/L: 10.6104 
 
 Surface and Volume Properties
  Accessible surface: 370.996  Positive charged surface: 273.56  Negative charged surface: 97.4358  Volume: 187.25
  Hydrophobic surface: 239.74  Hydrophilic surface: 131.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.