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


IBS-ZINC00499407

 MMsINC code: MMs01740457
Type: Neutral
Formula: C16H23NO3
SMILES:   O1CCCOc2c1cc(cc2)C(O)CN1CCCCC1
InChI:   InChI=1/C16H23NO3/c18-14(12-17-7-2-1-3-8-17)13-5-6-15-16(11-13)20-10-4-9-19-15/h5-6,11,14,18H,1-4,7-10,12H2/t14-/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)=74.1603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.364 g/mol  logS: -2.25931  SlogP: 2.4627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0677226  Sterimol/B1: 2.58298  Sterimol/B2: 3.04067  Sterimol/B3: 4.03746
  Sterimol/B4: 6.28774  Sterimol/L: 15.8695 
 
 Surface and Volume Properties
  Accessible surface: 525.921  Positive charged surface: 411.185  Negative charged surface: 114.736  Volume: 278.125
  Hydrophobic surface: 466.87  Hydrophilic surface: 59.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01740458
IBS-ZINC00499407