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


ASINEX-ZINC00268966

 MMsINC code: MMs00104004
Type: Ionized
Formula: C12H20NO3+
SMILES:   O(C)c1cc(ccc1OC)C[NH2+]CC(O)C
InChI:   InChI=1/C12H19NO3/c1-9(14)7-13-8-10-4-5-11(15-2)12(6-10)16-3/h4-6,9,13-14H,7-8H2,1-3H3/p+1/t9-/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)=49.8761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.296 g/mol  logS: -1.32642  SlogP: 0.4144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606712  Sterimol/B1: 2.8057  Sterimol/B2: 3.83945  Sterimol/B3: 4.00311
  Sterimol/B4: 5.42405  Sterimol/L: 14.9975 
 
 Surface and Volume Properties
  Accessible surface: 491.848  Positive charged surface: 406.87  Negative charged surface: 84.9783  Volume: 235.125
  Hydrophobic surface: 391.908  Hydrophilic surface: 99.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00104003
ASINEX-ZINC00268966