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


PUBCHEM-ZINC04203187

 MMsINC code: MMs03099486
Type: Ionized
Formula: C10H20NO2+
SMILES:   O(C(=O)C1[NH2+]CC(C1)C(C)C)CC
InChI:   InChI=1/C10H19NO2/c1-4-13-10(12)9-5-8(6-11-9)7(2)3/h7-9,11H,4-6H2,1-3H3/p+1/t8-,9-/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)=26.3507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.275 g/mol  logS: -1.85306  SlogP: 0.1574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0683544  Sterimol/B1: 2.95039  Sterimol/B2: 2.99032  Sterimol/B3: 3.21697
  Sterimol/B4: 5.32875  Sterimol/L: 13.5544 
 
 Surface and Volume Properties
  Accessible surface: 430.76  Positive charged surface: 343.104  Negative charged surface: 87.656  Volume: 201.875
  Hydrophobic surface: 296.402  Hydrophilic surface: 134.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03099485
PUBCHEM-ZINC04203187