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


PUBCHEM-ZINC05648371

 MMsINC code: MMs03334941
Type: Neutral
Formula: C19H17NO5
SMILES:   O1C2C=CC13C(C2C(O)=O)C(=O)N1C3C2C(OCC2)c2c1cccc2
InChI:   InChI=1/C19H17NO5/c21-17-14-13(18(22)23)12-5-7-19(14,25-12)16-10-6-8-24-15(10)9-3-1-2-4-11(9)20(16)17/h1-5,7,10,12-16H,6,8H2,(H,22,23)/t10-,12-,13+,14+,15+,16+,19+/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)=101.14 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.347 g/mol  logS: -2.77674  SlogP: 1.6129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111953  Sterimol/B1: 3.14445  Sterimol/B2: 3.45386  Sterimol/B3: 4.06866
  Sterimol/B4: 6.97256  Sterimol/L: 14.4549 
 
 Surface and Volume Properties
  Accessible surface: 515.063  Positive charged surface: 336.474  Negative charged surface: 178.588  Volume: 296.5
  Hydrophobic surface: 357.103  Hydrophilic surface: 157.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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


MMs03334942
PUBCHEM-ZINC05648371