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


MAYBRIDGE-ZINC04325187

 MMsINC code: MMs02167245
Type: Neutral
Formula: C15H19NO3
SMILES:   OC(=O)CCCC(=O)NC1CCCc2c1cccc2
InChI:   InChI=1/C15H19NO3/c17-14(9-4-10-15(18)19)16-13-8-3-6-11-5-1-2-7-12(11)13/h1-2,5,7,13H,3-4,6,8-10H2,(H,16,17)(H,18,19)/t13-/m1/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)=30.9982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.321 g/mol  logS: -2.39332  SlogP: 2.53057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0436076  Sterimol/B1: 2.48294  Sterimol/B2: 2.801  Sterimol/B3: 3.36579
  Sterimol/B4: 7.48172  Sterimol/L: 15.8338 
 
 Surface and Volume Properties
  Accessible surface: 506.529  Positive charged surface: 334.274  Negative charged surface: 172.255  Volume: 258.125
  Hydrophobic surface: 372.193  Hydrophilic surface: 134.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02167246
MAYBRIDGE-ZINC04325187