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


CHEMBRIDGE-ZINC02774149

 MMsINC code: MMs00716305
Type: Neutral
Formula: C13H17NO3
SMILES:   OC(=O)CCCC(=O)NCc1ccc(cc1)C
InChI:   InChI=1/C13H17NO3/c1-10-5-7-11(8-6-10)9-14-12(15)3-2-4-13(16)17/h5-8H,2-4,9H2,1H3,(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)=14.3284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.283 g/mol  logS: -1.96638  SlogP: 2.13252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0494724  Sterimol/B1: 2.10828  Sterimol/B2: 3.6144  Sterimol/B3: 3.62695
  Sterimol/B4: 4.57655  Sterimol/L: 17.9554 
 
 Surface and Volume Properties
  Accessible surface: 503.483  Positive charged surface: 323.064  Negative charged surface: 180.419  Volume: 236.25
  Hydrophobic surface: 351.406  Hydrophilic surface: 152.077
 
 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


MMs00716306
CHEMBRIDGE-ZINC02774149