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


CHEMDIV-ZINC03863295

 MMsINC code: MMs00916878
Type: Neutral
Formula: C17H15ClN2O4
SMILES:   Clc1cc2c([nH]c(C(O)=O)c2CC(=O)NCc2oc(cc2)C)cc1
InChI:   InChI=1/C17H15ClN2O4/c1-9-2-4-11(24-9)8-19-15(21)7-13-12-6-10(18)3-5-14(12)20-16(13)17(22)23/h2-6,20H,7-8H2,1H3,(H,19,21)(H,22,23)

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)=33.3023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.77 g/mol  logS: -4.57185  SlogP: 3.54619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0321162  Sterimol/B1: 2.87343  Sterimol/B2: 3.56885  Sterimol/B3: 5.59937
  Sterimol/B4: 7.05994  Sterimol/L: 17.0227 
 
 Surface and Volume Properties
  Accessible surface: 596.078  Positive charged surface: 310.915  Negative charged surface: 281.808  Volume: 306.375
  Hydrophobic surface: 426.618  Hydrophilic surface: 169.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00916879
CHEMDIV-ZINC03863295