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


CHEMBRIDGE-ZINC02085433

 MMsINC code: MMs00701967
Type: Neutral
Formula: C13H17NO3
SMILES:   OC(=O)CCC(=O)NCCCc1ccccc1
InChI:   InChI=1/C13H17NO3/c15-12(8-9-13(16)17)14-10-4-7-11-5-2-1-3-6-11/h1-3,5-6H,4,7-10H2,(H,14,15)(H,16,17)

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)=11.815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.283 g/mol  logS: -1.55393  SlogP: 1.60017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498776  Sterimol/B1: 2.66791  Sterimol/B2: 3.61679  Sterimol/B3: 3.62432
  Sterimol/B4: 4.3824  Sterimol/L: 17.8774 
 
 Surface and Volume Properties
  Accessible surface: 498.487  Positive charged surface: 323.484  Negative charged surface: 175.003  Volume: 236.375
  Hydrophobic surface: 352.821  Hydrophilic surface: 145.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00701968
CHEMBRIDGE-ZINC02085433