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


IBS-ZINC02154135

 MMsINC code: MMs01796454
Type: Neutral
Formula: C22H16N2O5
SMILES:   O1c2cc(ccc2OC1)C(=O)C1N2C(C3C1C(=O)NC3=O)c1c(C=C2)cccc1
InChI:   InChI=1/C22H16N2O5/c25-20(12-5-6-14-15(9-12)29-10-28-14)19-17-16(21(26)23-22(17)27)18-13-4-2-1-3-11(13)7-8-24(18)19/h1-9,16-19H,10H2,(H,23,26,27)/t16-,17+,18+,19+/m0/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)=106.101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.379 g/mol  logS: -4.07617  SlogP: 1.9921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0730876  Sterimol/B1: 2.56482  Sterimol/B2: 3.07654  Sterimol/B3: 5.08169
  Sterimol/B4: 7.34626  Sterimol/L: 16.7017 
 
 Surface and Volume Properties
  Accessible surface: 576.899  Positive charged surface: 338.113  Negative charged surface: 238.786  Volume: 337.625
  Hydrophobic surface: 398.807  Hydrophilic surface: 178.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.