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


PUBCHEM-ZINC02994498

 MMsINC code: MMs02976935
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-/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)=59.7179 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: 0.0396803  Sterimol/B1: 2.22975  Sterimol/B2: 2.44594  Sterimol/B3: 4.62881
  Sterimol/B4: 5.19858  Sterimol/L: 18.0138 
 
 Surface and Volume Properties
  Accessible surface: 556.315  Positive charged surface: 403.365  Negative charged surface: 152.949  Volume: 284
  Hydrophobic surface: 462.897  Hydrophilic surface: 93.418
 
 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


MMs02976936
PUBCHEM-ZINC02994498