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


ASINEX-ZINC00177589

MMsINC code: MMs00085323

Type: Neutral
Formula: C14H21NO2
SMILES:   O(CC(O)CN1CCCC1)c1ccc(cc1)C
InChI:   InChI=1/C14H21NO2/c1-12-4-6-14(7-5-12)17-11-13(16)10-15-8-2-3-9-15/h4-7,13,16H,2-3,8-11H2,1H3/t13-/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)=62.0372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.327 g/mol  logS: -2.15691  SlogP: 1.83052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304876  Sterimol/B1: 2.82319  Sterimol/B2: 3.01225  Sterimol/B3: 3.187
  Sterimol/B4: 4.47731  Sterimol/L: 16.7661 
 
 Surface and Volume Properties
  Accessible surface: 505.027  Positive charged surface: 366.086  Negative charged surface: 138.941  Volume: 248.375
  Hydrophobic surface: 463.11  Hydrophilic surface: 41.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules


MMs00085324
ASINEX-ZINC00177589