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


ENAMINE-ZINC04192915

 MMsINC code: MMs01532681
Type: Neutral
Formula: C16H20ClF3N2O2
SMILES:   Clc1ccc(NC(=O)CCN2CC(OC(C2)C)C)cc1C(F)(F)F
InChI:   InChI=1/C16H20ClF3N2O2/c1-10-8-22(9-11(2)24-10)6-5-15(23)21-12-3-4-14(17)13(7-12)16(18,19)20/h3-4,7,10-11H,5-6,8-9H2,1-2H3,(H,21,23)/t10-,11-/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)=84.1057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.795 g/mol  logS: -4.10352  SlogP: 4.1081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0310093  Sterimol/B1: 2.89324  Sterimol/B2: 3.10204  Sterimol/B3: 3.2611
  Sterimol/B4: 5.97675  Sterimol/L: 18.277 
 
 Surface and Volume Properties
  Accessible surface: 587.241  Positive charged surface: 326.612  Negative charged surface: 260.629  Volume: 312.375
  Hydrophobic surface: 397.027  Hydrophilic surface: 190.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01532682
ENAMINE-ZINC04192915