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


IBS-ZINC04843854

 MMsINC code: MMs01900739
Type: Neutral
Formula: C7H15NO
SMILES:   OC1CC(NCC1C)C
InChI:   InChI=1/C7H15NO/c1-5-4-8-6(2)3-7(5)9/h5-9H,3-4H2,1-2H3/t5-,6-,7-/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)=15.2037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.203 g/mol  logS: -0.2363  SlogP: 0.3652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.334639  Sterimol/B1: 2.03307  Sterimol/B2: 3.37801  Sterimol/B3: 4.30097
  Sterimol/B4: 4.73757  Sterimol/L: 8.706 
 
 Surface and Volume Properties
  Accessible surface: 314.641  Positive charged surface: 245.154  Negative charged surface: 69.4866  Volume: 142
  Hydrophobic surface: 205.229  Hydrophilic surface: 109.412
 
 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


MMs01900740
IBS-ZINC04843854