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


PUBCHEM-ZINC06529471

 MMsINC code: MMs03785052
Type: Neutral
Formula: C18H22FNO3
SMILES:   Fc1ccccc1OCC(O)CN(Cc1ccccc1)CCO
InChI:   InChI=1/C18H22FNO3/c19-17-8-4-5-9-18(17)23-14-16(22)13-20(10-11-21)12-15-6-2-1-3-7-15/h1-9,16,21-22H,10-14H2/t16-/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)=106.697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.376 g/mol  logS: -2.99095  SlogP: 2.3263  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0639865  Sterimol/B1: 2.89642  Sterimol/B2: 3.74981  Sterimol/B3: 4.08089
  Sterimol/B4: 6.98266  Sterimol/L: 17.9548 
 
 Surface and Volume Properties
  Accessible surface: 590.984  Positive charged surface: 377.331  Negative charged surface: 213.653  Volume: 313.375
  Hydrophobic surface: 504.126  Hydrophilic surface: 86.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03785053
PUBCHEM-ZINC06529471