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


IBS-ZINC02283897

 MMsINC code: MMs01823482
Type: Neutral
Formula: C17H19NO2
SMILES:   O(CC(O)Cn1c2c(c3c1cccc3)cccc2)CC
InChI:   InChI=1/C17H19NO2/c1-2-20-12-13(19)11-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h3-10,13,19H,2,11-12H2,1H3/t13-/m0/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)=60.3362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.344 g/mol  logS: -3.68278  SlogP: 3.4583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0604694  Sterimol/B1: 2.11155  Sterimol/B2: 4.49801  Sterimol/B3: 5.89663
  Sterimol/B4: 6.02348  Sterimol/L: 14.9614 
 
 Surface and Volume Properties
  Accessible surface: 526.462  Positive charged surface: 327.901  Negative charged surface: 187.555  Volume: 277.625
  Hydrophobic surface: 467.472  Hydrophilic surface: 58.99
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.