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


NCID-ZINC01706734

 MMsINC code: MMs02335166
Type: Ionized
Formula: C7H16NO+
SMILES:   OC(C)C1CCC[NH2+]C1
InChI:   InChI=1/C7H15NO/c1-6(9)7-3-2-4-8-5-7/h6-9H,2-5H2,1H3/p+1/t6-,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)=10.8747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.211 g/mol  logS: -0.08647  SlogP: -0.6594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140706  Sterimol/B1: 2.72836  Sterimol/B2: 2.81784  Sterimol/B3: 2.98731
  Sterimol/B4: 4.46089  Sterimol/L: 10.2943 
 
 Surface and Volume Properties
  Accessible surface: 329.096  Positive charged surface: 281.217  Negative charged surface: 47.8794  Volume: 146.625
  Hydrophobic surface: 217.962  Hydrophilic surface: 111.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs02335165
NCID-ZINC01706734