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


AURORAFEINCHEMIE-ZINC04871921

 MMsINC code: MMs00471643
Type: Ionized
Formula: C20H17N2O3-
SMILES:   O=C(Nc1c2cc(ccc2[nH]c1C(=O)[O-])C)C1CC1c1ccccc1
InChI:   InChI=1/C20H18N2O3/c1-11-7-8-16-15(9-11)17(18(21-16)20(24)25)22-19(23)14-10-13(14)12-5-3-2-4-6-12/h2-9,13-14,21H,10H2,1H3,(H,22,23)(H,24,25)/p-1/t13-,14-/m1/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)=33.0713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.367 g/mol  logS: -4.54458  SlogP: 2.58202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157857  Sterimol/B1: 2.08557  Sterimol/B2: 3.31348  Sterimol/B3: 5.44624
  Sterimol/B4: 9.77846  Sterimol/L: 12.6327 
 
 Surface and Volume Properties
  Accessible surface: 574.871  Positive charged surface: 324.762  Negative charged surface: 244.7  Volume: 318.625
  Hydrophobic surface: 440.485  Hydrophilic surface: 134.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00471642
AURORAFEINCHEMIE-ZINC04871921