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


PUBCHEM-ZINC05640263

 MMsINC code: MMs03332108
Type: Neutral
Formula: C16H23NO3
SMILES:   O(C)c1ccc(cc1O)C1N2C(CC(O)C1)CCCC2
InChI:   InChI=1/C16H23NO3/c1-20-16-6-5-11(8-15(16)19)14-10-13(18)9-12-4-2-3-7-17(12)14/h5-6,8,12-14,18-19H,2-4,7,9-10H2,1H3/t12-,13+,14+/m1/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)=140.873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.364 g/mol  logS: -2.04875  SlogP: 2.5466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.332511  Sterimol/B1: 2.29644  Sterimol/B2: 4.54838  Sterimol/B3: 6.1202
  Sterimol/B4: 6.13901  Sterimol/L: 12.4213 
 
 Surface and Volume Properties
  Accessible surface: 497.296  Positive charged surface: 391.917  Negative charged surface: 105.379  Volume: 272.875
  Hydrophobic surface: 386.242  Hydrophilic surface: 111.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03332109
PUBCHEM-ZINC05640263