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


PUBCHEM-ZINC02005506

 MMsINC code: MMs02845855
Type: Neutral
Formula: C18H15NO4
SMILES:   o1c2c(nc1-c1ccc(cc1)C(=O)C)cc(cc2)C(C(O)=O)C
InChI:   InChI=1/C18H15NO4/c1-10(18(21)22)14-7-8-16-15(9-14)19-17(23-16)13-5-3-12(4-6-13)11(2)20/h3-10H,1-2H3,(H,21,22)/t10-/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)=76.8907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.321 g/mol  logS: -5.24546  SlogP: 3.8855  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264902  Sterimol/B1: 2.37754  Sterimol/B2: 3.01042  Sterimol/B3: 4.89812
  Sterimol/B4: 5.04369  Sterimol/L: 18.1845 
 
 Surface and Volume Properties
  Accessible surface: 558.025  Positive charged surface: 319.674  Negative charged surface: 238.35  Volume: 288
  Hydrophobic surface: 371.343  Hydrophilic surface: 186.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02845856
PUBCHEM-ZINC02005506