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


PUBCHEM-ZINC06340671

 MMsINC code: MMs03676691
Type: Ionized
Formula: C20H19N2O3-
SMILES:   O=C(N\N=C(\CCC(=O)[O-])/c1ccccc1)C1CC1c1ccccc1
InChI:   InChI=1/C20H20N2O3/c23-19(24)12-11-18(15-9-5-2-6-10-15)21-22-20(25)17-13-16(17)14-7-3-1-4-8-14/h1-10,16-17H,11-13H2,(H,22,25)(H,23,24)/p-1/b21-18-/t16-,17+/m1/s1

Download   format file 
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)=78.8764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.383 g/mol  logS: -3.9002  SlogP: 1.8407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0675991  Sterimol/B1: 3.65721  Sterimol/B2: 4.08361  Sterimol/B3: 4.54973
  Sterimol/B4: 6.29451  Sterimol/L: 17.8992 
 
 Surface and Volume Properties
  Accessible surface: 622.97  Positive charged surface: 340.177  Negative charged surface: 282.793  Volume: 331
  Hydrophobic surface: 462.15  Hydrophilic surface: 160.82
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03676690
PUBCHEM-ZINC06340671