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


CHEMSTAR-ZINC04142027

 MMsINC code: MMs01108500
Type: Neutral
Formula: C23H13N3O6
SMILES:   Oc1ccccc1NC(=O)c1cc2c(cc1)C(=O)N(N1C(=O)c3c(cccc3)C1=O)C2=O
InChI:   InChI=1/C23H13N3O6/c27-18-8-4-3-7-17(18)24-19(28)12-9-10-15-16(11-12)23(32)26(22(15)31)25-20(29)13-5-1-2-6-14(13)21(25)30/h1-11,27H,(H,24,28)

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)=116.448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.372 g/mol  logS: -5.99888  SlogP: 2.4517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0276783  Sterimol/B1: 3.50201  Sterimol/B2: 3.74004  Sterimol/B3: 4.3497
  Sterimol/B4: 5.11227  Sterimol/L: 21.7898 
 
 Surface and Volume Properties
  Accessible surface: 664.723  Positive charged surface: 321.325  Negative charged surface: 343.399  Volume: 363.75
  Hydrophobic surface: 434.358  Hydrophilic surface: 230.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.