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


NCID-ZINC05133945

 MMsINC code: MMs02444480
Type: Ionized
Formula: C10H20NO+
SMILES:   OC1CC2C(CC1[NH3+])CCCC2
InChI:   InChI=1/C10H19NO/c11-9-5-7-3-1-2-4-8(7)6-10(9)12/h7-10,12H,1-6,11H2/p+1/t7-,8+,9+,10-/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)=22.4454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.276 g/mol  logS: -1.96973  SlogP: 0.558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.264553  Sterimol/B1: 2.61523  Sterimol/B2: 2.982  Sterimol/B3: 4.12186
  Sterimol/B4: 4.99448  Sterimol/L: 10.2079 
 
 Surface and Volume Properties
  Accessible surface: 366.207  Positive charged surface: 323.443  Negative charged surface: 42.7636  Volume: 186.375
  Hydrophobic surface: 272.884  Hydrophilic surface: 93.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs02444479
NCID-ZINC05133945