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


PUBCHEM-ZINC02555585

 MMsINC code: MMs02900389
Type: Neutral
Formula: C16H25NO2
SMILES:   O(CC(O)CNC(CC)C)c1cc2CCCc2cc1
InChI:   InChI=1/C16H25NO2/c1-3-12(2)17-10-15(18)11-19-16-8-7-13-5-4-6-14(13)9-16/h7-9,12,15,17-18H,3-6,10-11H2,1-2H3/t12-,15+/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)=58.0692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.381 g/mol  logS: -3.21687  SlogP: 2.30304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0444296  Sterimol/B1: 2.1357  Sterimol/B2: 2.43841  Sterimol/B3: 5.00311
  Sterimol/B4: 5.26857  Sterimol/L: 17.9826 
 
 Surface and Volume Properties
  Accessible surface: 561.49  Positive charged surface: 408.066  Negative charged surface: 153.423  Volume: 285
  Hydrophobic surface: 464.988  Hydrophilic surface: 96.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02900390
PUBCHEM-ZINC02555585