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


CHEMSTAR-ZINC00704209

 MMsINC code: MMs01076245
Type: Neutral
Formula: C21H18N2O4
SMILES:   Oc1cc(O)ccc1\C=N\NC(=O)C(O)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H18N2O4/c24-18-12-11-15(19(25)13-18)14-22-23-20(26)21(27,16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-14,24-25,27H,(H,23,26)/b22-14+

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)=145.249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.385 g/mol  logS: -4.37961  SlogP: 2.7955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114664  Sterimol/B1: 2.40409  Sterimol/B2: 3.28246  Sterimol/B3: 4.95681
  Sterimol/B4: 9.12254  Sterimol/L: 16.5062 
 
 Surface and Volume Properties
  Accessible surface: 627.459  Positive charged surface: 366.337  Negative charged surface: 261.121  Volume: 339.5
  Hydrophobic surface: 466.087  Hydrophilic surface: 161.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  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:  
   

Ions/Tautomers related molecules: no related molecules available.