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


ASINEX-ZINC04173852

 MMsINC code: MMs00315164
Type: Neutral
Formula: C17H17NO4
SMILES:   O=C1N(C(=O)C2C1C(C=C(C2)C)C)c1ccc(cc1)C(O)=O
InChI:   InChI=1/C17H17NO4/c1-9-7-10(2)14-13(8-9)15(19)18(16(14)20)12-5-3-11(4-6-12)17(21)22/h3-7,10,13-14H,8H2,1-2H3,(H,21,22)/t10-,13-,14-/m1/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)=70.4123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.326 g/mol  logS: -2.76361  SlogP: 2.4765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363605  Sterimol/B1: 2.14687  Sterimol/B2: 2.19054  Sterimol/B3: 4.32431
  Sterimol/B4: 6.16216  Sterimol/L: 16.8085 
 
 Surface and Volume Properties
  Accessible surface: 509.724  Positive charged surface: 301.549  Negative charged surface: 208.175  Volume: 275.625
  Hydrophobic surface: 325.958  Hydrophilic surface: 183.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00315165
ASINEX-ZINC04173852