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


ENAMINE-ZINC02461900

 MMsINC code: MMs01251296
Type: Neutral
Formula: C18H15Cl2FN2O3
SMILES:   Clc1cc(F)c(cc1)C1ONC(=C1C(=O)NCCO)c1ccc(Cl)cc1
InChI:   InChI=1/C18H15Cl2FN2O3/c19-11-3-1-10(2-4-11)16-15(18(25)22-7-8-24)17(26-23-16)13-6-5-12(20)9-14(13)21/h1-6,9,17,23-24H,7-8H2,(H,22,25)/t17-/m1/s1

Download   format file 
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)=69.465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.233 g/mol  logS: -5.42966  SlogP: 3.3237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201926  Sterimol/B1: 3.2637  Sterimol/B2: 4.67752  Sterimol/B3: 4.92491
  Sterimol/B4: 6.44083  Sterimol/L: 16.4091 
 
 Surface and Volume Properties
  Accessible surface: 593.297  Positive charged surface: 295.244  Negative charged surface: 298.053  Volume: 332.625
  Hydrophobic surface: 483.225  Hydrophilic surface: 110.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.