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


IFLAB-ZINC04333109

 MMsINC code: MMs02042730
Type: Neutral
Formula: C16H25NO3
SMILES:   O1C(CN(CC1C)CC(O)COc1cc(ccc1)C)C
InChI:   InChI=1/C16H25NO3/c1-12-5-4-6-16(7-12)19-11-15(18)10-17-8-13(2)20-14(3)9-17/h4-7,13-15,18H,8-11H2,1-3H3/t13-,14+,15-/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)=88.6699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.38 g/mol  logS: -2.55043  SlogP: 1.84392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371458  Sterimol/B1: 3.17217  Sterimol/B2: 3.70359  Sterimol/B3: 3.73331
  Sterimol/B4: 5.38707  Sterimol/L: 17.8849 
 
 Surface and Volume Properties
  Accessible surface: 577.953  Positive charged surface: 406.896  Negative charged surface: 171.058  Volume: 292.375
  Hydrophobic surface: 473.74  Hydrophilic surface: 104.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02042731
IFLAB-ZINC04333109