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


CHEMBRIDGE-ZINC04825580

 MMsINC code: MMs00793920
Type: Ionized
Formula: C20H15ClNO4-
SMILES:   Clc1c2NC(C3C(c2c(cc1)C(=O)[O-])C=CC3)c1cc2OCOc2cc1
InChI:   InChI=1/C20H16ClNO4/c21-14-6-5-13(20(23)24)17-11-2-1-3-12(11)18(22-19(14)17)10-4-7-15-16(8-10)26-9-25-15/h1-2,4-8,11-12,18,22H,3,9H2,(H,23,24)/p-1/t11-,12+,18-/m0/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)=81.9806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.796 g/mol  logS: -4.53982  SlogP: 3.3542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0813574  Sterimol/B1: 2.72757  Sterimol/B2: 4.67459  Sterimol/B3: 5.31241
  Sterimol/B4: 6.0252  Sterimol/L: 16.0226 
 
 Surface and Volume Properties
  Accessible surface: 562.584  Positive charged surface: 293.448  Negative charged surface: 269.136  Volume: 323.375
  Hydrophobic surface: 403.36  Hydrophilic surface: 159.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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:  
   
Parent related molecule:


MMs00793919
CHEMBRIDGE-ZINC04825580