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


CHEMBRIDGE-ZINC04894493

 MMsINC code: MMs00809441
Type: Neutral
Formula: C16H16ClNO4
SMILES:   Clc1ccc(N2C(=O)C3C(CCC(C3)C)C2=O)cc1C(O)=O
InChI:   InChI=1/C16H16ClNO4/c1-8-2-4-10-11(6-8)15(20)18(14(10)19)9-3-5-13(17)12(7-9)16(21)22/h3,5,7-8,10-11H,2,4,6H2,1H3,(H,21,22)/t8-,10+,11+/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)=75.1925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.76 g/mol  logS: -4.33182  SlogP: 2.9638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0477493  Sterimol/B1: 2.0191  Sterimol/B2: 4.22876  Sterimol/B3: 4.49238
  Sterimol/B4: 5.04398  Sterimol/L: 15.0521 
 
 Surface and Volume Properties
  Accessible surface: 503.283  Positive charged surface: 283.455  Negative charged surface: 219.827  Volume: 277.5
  Hydrophobic surface: 334.955  Hydrophilic surface: 168.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00809442
CHEMBRIDGE-ZINC04894493