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


ASINEX-ZINC02092124

 MMsINC code: MMs00263708
Type: Neutral
Formula: C16H15NO5
SMILES:   OC12C(C(OCC=C)=O)=C(NC1(O)c1c(cccc1)C2=O)C
InChI:   InChI=1/C16H15NO5/c1-3-8-22-14(19)12-9(2)17-16(21)11-7-5-4-6-10(11)13(18)15(12,16)20/h3-7,17,20-21H,1,8H2,2H3/t15-,16+/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)=82.9672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.298 g/mol  logS: -2.87157  SlogP: 0.677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120035  Sterimol/B1: 2.34719  Sterimol/B2: 2.52926  Sterimol/B3: 5.29623
  Sterimol/B4: 8.07542  Sterimol/L: 14.631 
 
 Surface and Volume Properties
  Accessible surface: 508.986  Positive charged surface: 290.255  Negative charged surface: 218.731  Volume: 271.375
  Hydrophobic surface: 317.924  Hydrophilic surface: 191.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.