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


PUBCHEM-ZINC02000168

 MMsINC code: MMs02842500
Type: Neutral
Formula: C16H23NO3
SMILES:   Oc1cc(ccc1)C(OCCCN1CCCCC1C)=O
InChI:   InChI=1/C16H23NO3/c1-13-6-2-3-9-17(13)10-5-11-20-16(19)14-7-4-8-15(18)12-14/h4,7-8,12-13,18H,2-3,5-6,9-11H2,1H3/t13-/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)=43.3141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.364 g/mol  logS: -2.58568  SlogP: 2.8135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034309  Sterimol/B1: 2.14271  Sterimol/B2: 2.4631  Sterimol/B3: 4.26252
  Sterimol/B4: 6.45524  Sterimol/L: 17.5415 
 
 Surface and Volume Properties
  Accessible surface: 560.025  Positive charged surface: 400.542  Negative charged surface: 159.483  Volume: 283.125
  Hydrophobic surface: 450.566  Hydrophilic surface: 109.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02842501
PUBCHEM-ZINC02000168