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


PUBCHEM-ZINC05974774

 MMsINC code: MMs03470489
Type: Ionized
Formula: C24H17ClNO3-
SMILES:   Clc1c2NC=C(C(=O)[O-])C(=O)c2c(cc1)CCc1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C24H18ClNO3/c25-20-13-12-18(21-22(20)26-14-19(23(21)27)24(28)29)11-8-15-6-9-17(10-7-15)16-4-2-1-3-5-16/h1-7,9-10,12-14H,8,11H2,(H,26,27)(H,28,29)/p-1

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)=93.7804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.857 g/mol  logS: -7.82551  SlogP: 4.03414  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.022949  Sterimol/B1: 2.79527  Sterimol/B2: 3.31396  Sterimol/B3: 5.79972
  Sterimol/B4: 5.90302  Sterimol/L: 19.6658 
 
 Surface and Volume Properties
  Accessible surface: 658.283  Positive charged surface: 309.205  Negative charged surface: 343.516  Volume: 376.75
  Hydrophobic surface: 536.285  Hydrophilic surface: 121.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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:  
   
Parent related molecule:


MMs03470488
PUBCHEM-ZINC05974774