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


AURORAFEINCHEMIE-ZINC03881372

 MMsINC code: MMs00457538
Type: Neutral
Formula: C16H17NO4
SMILES:   O1c2c(OC1)cc1c(C3C4N(CCC4=CC(O)C3O)C1)c2
InChI:   InChI=1/C16H17NO4/c18-11-3-8-1-2-17-6-9-4-12-13(21-7-20-12)5-10(9)14(15(8)17)16(11)19/h3-5,11,14-16,18-19H,1-2,6-7H2/t11-,14-,15+,16+/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)=100.228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.315 g/mol  logS: -1.55979  SlogP: 1.015  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0784279  Sterimol/B1: 2.98388  Sterimol/B2: 3.35767  Sterimol/B3: 3.43239
  Sterimol/B4: 6.34326  Sterimol/L: 13.4908 
 
 Surface and Volume Properties
  Accessible surface: 474.464  Positive charged surface: 353.5  Negative charged surface: 120.963  Volume: 260
  Hydrophobic surface: 312.766  Hydrophilic surface: 161.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs00457539
AURORAFEINCHEMIE-ZINC03881372