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


NCID-ZINC01714348

 MMsINC code: MMs02340593
Type: Neutral
Formula: C13H16ClNO4
SMILES:   Clc1ccc(cc1)C(O)C(NC(=O)C)C(OCC)=O
InChI:   InChI=1/C13H16ClNO4/c1-3-19-13(18)11(15-8(2)16)12(17)9-4-6-10(14)7-5-9/h4-7,11-12,17H,3H2,1-2H3,(H,15,16)/t11-,12-/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)=69.1686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.727 g/mol  logS: -2.8055  SlogP: 1.5367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0701285  Sterimol/B1: 3.00022  Sterimol/B2: 3.08743  Sterimol/B3: 3.60948
  Sterimol/B4: 7.11695  Sterimol/L: 15.5586 
 
 Surface and Volume Properties
  Accessible surface: 507.902  Positive charged surface: 281.553  Negative charged surface: 226.349  Volume: 258.875
  Hydrophobic surface: 392.033  Hydrophilic surface: 115.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.