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


NCID-ZINC01703433

 MMsINC code: MMs02332481
Type: Ionized
Formula: C10H24NO+
SMILES:   OCC[NH2+]C(CCCCCC)C
InChI:   InChI=1/C10H23NO/c1-3-4-5-6-7-10(2)11-8-9-12/h10-12H,3-9H2,1-2H3/p+1/t10-/m1/s1

Download   format file 
Drug Similarity  |  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)=6.84777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.308 g/mol  logS: -2.04762  SlogP: 0.901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0494891  Sterimol/B1: 2.79  Sterimol/B2: 2.95199  Sterimol/B3: 3.98698
  Sterimol/B4: 5.61676  Sterimol/L: 13.9552 
 
 Surface and Volume Properties
  Accessible surface: 458.774  Positive charged surface: 392.766  Negative charged surface: 66.0083  Volume: 213.375
  Hydrophobic surface: 357.568  Hydrophilic surface: 101.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs02332480
NCID-ZINC01703433