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


ASINEX-ZINC04385892

 MMsINC code: MMs00330539
Type: Neutral
Formula: C16H18N2O4
SMILES:   OC1(Cc2[nH]nc(O)c2C(C1C(OC)=O)c1ccccc1)C
InChI:   InChI=1/C16H18N2O4/c1-16(21)8-10-12(14(19)18-17-10)11(13(16)15(20)22-2)9-6-4-3-5-7-9/h3-7,11,13,21H,8H2,1-2H3,(H2,17,18,19)/t11-,13-,16+/m1/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)=80.4122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.33 g/mol  logS: -2.07383  SlogP: 1.34347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219551  Sterimol/B1: 2.38621  Sterimol/B2: 4.48401  Sterimol/B3: 5.18285
  Sterimol/B4: 6.64327  Sterimol/L: 11.7791 
 
 Surface and Volume Properties
  Accessible surface: 493.422  Positive charged surface: 352.861  Negative charged surface: 140.561  Volume: 278.5
  Hydrophobic surface: 307.296  Hydrophilic surface: 186.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs00330540
ASINEX-ZINC04385892