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


ACROSORGANICS-ZINC00157614

 MMsINC code: MMs00005751
Type: Neutral
Formula: C10H15NO2
SMILES:   O(CC)c1ccc(OCC)cc1N
InChI:   InChI=1/C10H15NO2/c1-3-12-8-5-6-10(13-4-2)9(11)7-8/h5-7H,3-4,11H2,1-2H3

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)=51.2938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.235 g/mol  logS: -1.86094  SlogP: 2.0662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0204235  Sterimol/B1: 2.37532  Sterimol/B2: 2.37636  Sterimol/B3: 2.90994
  Sterimol/B4: 5.38294  Sterimol/L: 13.8004 
 
 Surface and Volume Properties
  Accessible surface: 417.369  Positive charged surface: 307.399  Negative charged surface: 109.97  Volume: 188.875
  Hydrophobic surface: 304.303  Hydrophilic surface: 113.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:  
   

Ions/Tautomers related molecules: no related molecules available.