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


PUBCHEM-ZINC02018659

 MMsINC code: MMs02854277
Type: Neutral
Formula: C16H25NO3
SMILES:   O(CCC)c1ccc(cc1)C(OCCN(CC)CC)=O
InChI:   InChI=1/C16H25NO3/c1-4-12-19-15-9-7-14(8-10-15)16(18)20-13-11-17(5-2)6-3/h7-10H,4-6,11-13H2,1-3H3

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)=71.1739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.38 g/mol  logS: -2.89828  SlogP: 2.974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0413478  Sterimol/B1: 2.14162  Sterimol/B2: 3.10016  Sterimol/B3: 3.79606
  Sterimol/B4: 7.60008  Sterimol/L: 17.0791 
 
 Surface and Volume Properties
  Accessible surface: 570.256  Positive charged surface: 410.855  Negative charged surface: 159.4  Volume: 295.75
  Hydrophobic surface: 465.343  Hydrophilic surface: 104.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02854278
PUBCHEM-ZINC02018659