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


PUBCHEM-ZINC04098079

 MMsINC code: MMs03090781
Type: Neutral
Formula: C17H19NO3
SMILES:   O(C)c1cc2C34N(CCc2cc1O)CC=C3C=CC(O)C4
InChI:   InChI=1/C17H19NO3/c1-21-16-9-14-11(8-15(16)20)4-6-18-7-5-12-2-3-13(19)10-17(12,14)18/h2-3,5,8-9,13,19-20H,4,6-7,10H2,1H3/t13-,17-/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)=107.174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.343 g/mol  logS: -2.44677  SlogP: 2.02647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.307259  Sterimol/B1: 4.00307  Sterimol/B2: 4.62567  Sterimol/B3: 5.07776
  Sterimol/B4: 5.40213  Sterimol/L: 11.7643 
 
 Surface and Volume Properties
  Accessible surface: 472.708  Positive charged surface: 359.751  Negative charged surface: 112.957  Volume: 271.75
  Hydrophobic surface: 332.471  Hydrophilic surface: 140.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03090782
PUBCHEM-ZINC04098079