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


CHEMBRIDGE-ZINC04079319

 MMsINC code: MMs00761346
Type: Neutral
Formula: C18H17NO4
SMILES:   OC(=O)Cc1cc2c3cc(ccc3n(c2cc1)CC)CC(O)=O
InChI:   InChI=1/C18H17NO4/c1-2-19-15-5-3-11(9-17(20)21)7-13(15)14-8-12(10-18(22)23)4-6-16(14)19/h3-8H,2,9-10H2,1H3,(H,20,21)(H,22,23)

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)=49.0705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.337 g/mol  logS: -3.80442  SlogP: 3.33494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0735715  Sterimol/B1: 2.56772  Sterimol/B2: 2.59071  Sterimol/B3: 4.15752
  Sterimol/B4: 9.12737  Sterimol/L: 14.6297 
 
 Surface and Volume Properties
  Accessible surface: 549.917  Positive charged surface: 338.752  Negative charged surface: 201.263  Volume: 291.125
  Hydrophobic surface: 338.609  Hydrophilic surface: 211.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00761347
CHEMBRIDGE-ZINC04079319