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


NCID-ZINC01717010

 MMsINC code: MMs02342559
Type: Ionized
Formula: C27H18NO3-
SMILES:   O=C(Nc1cc-2c(Cc3c-2cccc3)cc1)c1ccccc1-c1ccccc1C(=O)[O-]
InChI:   InChI=1/C27H19NO3/c29-26(23-11-5-3-9-21(23)22-10-4-6-12-24(22)27(30)31)28-19-14-13-18-15-17-7-1-2-8-20(17)25(18)16-19/h1-14,16H,15H2,(H,28,29)(H,30,31)/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)=95.0139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.445 g/mol  logS: -8.90836  SlogP: 4.54057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145986  Sterimol/B1: 4.23937  Sterimol/B2: 4.73082  Sterimol/B3: 5.4067
  Sterimol/B4: 6.41226  Sterimol/L: 17.2685 
 
 Surface and Volume Properties
  Accessible surface: 652.005  Positive charged surface: 334.901  Negative charged surface: 307.111  Volume: 390.875
  Hydrophobic surface: 571.367  Hydrophilic surface: 80.638
 
 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: 0
  search links for this molecule:  
   
Parent related molecule:


MMs02342558
NCID-ZINC01717010