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


PUBCHEM-ZINC04102422

 MMsINC code: MMs03091903
Type: Neutral
Formula: C16H21NO3
SMILES:   O1c2c3C4(C1CC(O)CC4)CCNCc3ccc2OC
InChI:   InChI=1/C16H21NO3/c1-19-12-3-2-10-9-17-7-6-16-5-4-11(18)8-13(16)20-15(12)14(10)16/h2-3,11,13,17-18H,4-9H2,1H3/t11-,13+,16+/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)=91.2648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.348 g/mol  logS: -2.06135  SlogP: 1.9985  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157416  Sterimol/B1: 2.53323  Sterimol/B2: 3.51388  Sterimol/B3: 3.59118
  Sterimol/B4: 7.43702  Sterimol/L: 12.1734 
 
 Surface and Volume Properties
  Accessible surface: 475.103  Positive charged surface: 374.652  Negative charged surface: 100.451  Volume: 264.625
  Hydrophobic surface: 369.129  Hydrophilic surface: 105.974
 
 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


MMs03091904
PUBCHEM-ZINC04102422