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


CHEMBRIDGE-ZINC03681399

 MMsINC code: MMs00754156
Type: Ionized
Formula: C16H14NO3-
SMILES:   O=C(N(C)C)c1ccccc1-c1ccccc1C(=O)[O-]
InChI:   InChI=1/C16H15NO3/c1-17(2)15(18)13-9-5-3-7-11(13)12-8-4-6-10-14(12)16(19)20/h3-10H,1-2H3,(H,19,20)/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)=66.9891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.292 g/mol  logS: -4.08125  SlogP: 1.4189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.359745  Sterimol/B1: 2.17813  Sterimol/B2: 4.17115  Sterimol/B3: 4.20985
  Sterimol/B4: 8.66286  Sterimol/L: 12.1313 
 
 Surface and Volume Properties
  Accessible surface: 459.599  Positive charged surface: 277.024  Negative charged surface: 181.475  Volume: 261.125
  Hydrophobic surface: 376.417  Hydrophilic surface: 83.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00754155
CHEMBRIDGE-ZINC03681399