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


CHEMDIV-ZINC03635061

 MMsINC code: MMs00912558
Type: Neutral
Formula: C17H15NO4
SMILES:   O=C1N(c2ccccc2C(O)=O)C(=O)C2C3CC(C=C3)C12C
InChI:   InChI=1/C17H15NO4/c1-17-10-7-6-9(8-10)13(17)14(19)18(16(17)22)12-5-3-2-4-11(12)15(20)21/h2-7,9-10,13H,8H2,1H3,(H,20,21)/t9-,10+,13+,17+/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)=100.031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.31 g/mol  logS: -2.53294  SlogP: 2.0864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142068  Sterimol/B1: 2.90939  Sterimol/B2: 3.11593  Sterimol/B3: 5.0844
  Sterimol/B4: 6.60231  Sterimol/L: 12.8733 
 
 Surface and Volume Properties
  Accessible surface: 469.539  Positive charged surface: 279.848  Negative charged surface: 189.691  Volume: 269.125
  Hydrophobic surface: 308.541  Hydrophilic surface: 160.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00912559
CHEMDIV-ZINC03635061