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


ENAMINE-ZINC05109805

 MMsINC code: MMs01587112
Type: Neutral
Formula: C17H21ClFNO3
SMILES:   Clc1cccc(F)c1C(OCC(=O)NC1CCCC(C)C1C)=O
InChI:   InChI=1/C17H21ClFNO3/c1-10-5-3-8-14(11(10)2)20-15(21)9-23-17(22)16-12(18)6-4-7-13(16)19/h4,6-7,10-11,14H,3,5,8-9H2,1-2H3,(H,20,21)/t10-,11+,14+/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)=54.6545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.81 g/mol  logS: -5.15658  SlogP: 3.5768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046813  Sterimol/B1: 3.14009  Sterimol/B2: 3.1961  Sterimol/B3: 3.97684
  Sterimol/B4: 5.68047  Sterimol/L: 18.1018 
 
 Surface and Volume Properties
  Accessible surface: 592.175  Positive charged surface: 337.319  Negative charged surface: 254.856  Volume: 314.75
  Hydrophobic surface: 482.848  Hydrophilic surface: 109.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.