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


SIAL-ZINC00400606

 MMsINC code: MMs03912509
Type: Neutral
Formula: C8H15NO
SMILES:   O=C(N)C1CCCCC1C
InChI:   InChI=1/C8H15NO/c1-6-4-2-3-5-7(6)8(9)10/h6-7H,2-5H2,1H3,(H2,9,10)/t6-,7+/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)=23.8401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.214 g/mol  logS: -2.23884  SlogP: 1.298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.387159  Sterimol/B1: 2.70889  Sterimol/B2: 3.17557  Sterimol/B3: 3.44167
  Sterimol/B4: 5.41859  Sterimol/L: 8.45665 
 
 Surface and Volume Properties
  Accessible surface: 319.293  Positive charged surface: 244.569  Negative charged surface: 74.7239  Volume: 152
  Hydrophobic surface: 222.695  Hydrophilic surface: 96.598
 
 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:  
   

Ions/Tautomers related molecules: no related molecules available.