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


PUBCHEM-ZINC05499981

 MMsINC code: MMs03287995
Type: Neutral
Formula: C21H16N2O6
SMILES:   O1CC2=C(C=C3N(Cc4c3nc3cc(ccc3c4)C(O)=O)C2=O)C(O)(CC)C1=O
InChI:   InChI=1/C21H16N2O6/c1-2-21(28)14-7-16-17-12(8-23(16)18(24)13(14)9-29-20(21)27)5-10-3-4-11(19(25)26)6-15(10)22-17/h3-7,28H,2,8-9H2,1H3,(H,25,26)/t21-/m0/s1

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)=100.039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.367 g/mol  logS: -4.38694  SlogP: 1.8906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0250932  Sterimol/B1: 2.35909  Sterimol/B2: 2.45207  Sterimol/B3: 4.00995
  Sterimol/B4: 8.23018  Sterimol/L: 17.0742 
 
 Surface and Volume Properties
  Accessible surface: 598.873  Positive charged surface: 348.567  Negative charged surface: 245.147  Volume: 337.5
  Hydrophobic surface: 322.876  Hydrophilic surface: 275.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03287996
PUBCHEM-ZINC05499981