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


CHEMBRIDGE-ZINC00009688

MMsINC code: MMs00583203

Type: Ionized
Formula: C20H22NO3-
SMILES:   O=C(NC(Cc1ccccc1)C(=O)[O-])c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C20H23NO3/c1-20(2,3)16-11-9-15(10-12-16)18(22)21-17(19(23)24)13-14-7-5-4-6-8-14/h4-12,17H,13H2,1-3H3,(H,21,22)(H,23,24)/p-1/t17-/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)=82.6595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.4 g/mol  logS: -5.63625  SlogP: 2.07507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.099405  Sterimol/B1: 3.82997  Sterimol/B2: 4.07116  Sterimol/B3: 4.10113
  Sterimol/B4: 7.41252  Sterimol/L: 14.836 
 
 Surface and Volume Properties
  Accessible surface: 587.286  Positive charged surface: 341.187  Negative charged surface: 246.099  Volume: 334.25
  Hydrophobic surface: 434.088  Hydrophilic surface: 153.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00583202
CHEMBRIDGE-ZINC00009688