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


NCID-ZINC04901311

 MMsINC code: MMs02415485
Type: Neutral
Formula: C7H15NO
SMILES:   OCC1N(CCC1)CC
InChI:   InChI=1/C7H15NO/c1-2-8-5-3-4-7(8)6-9/h7,9H,2-6H2,1H3/t7-/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)=21.8137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.203 g/mol  logS: -0.16548  SlogP: 0.463  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214379  Sterimol/B1: 2.63854  Sterimol/B2: 3.44786  Sterimol/B3: 3.50951
  Sterimol/B4: 4.59304  Sterimol/L: 9.26248 
 
 Surface and Volume Properties
  Accessible surface: 327.997  Positive charged surface: 275.627  Negative charged surface: 52.3692  Volume: 146
  Hydrophobic surface: 259.932  Hydrophilic surface: 68.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02415486
NCID-ZINC04901311