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


ASINEX-ZINC00280295

 MMsINC code: MMs00107029
Type: Neutral
Formula: C16H19NO3
SMILES:   OC(=O)C1CCCCC1C(=O)N1CCc2c1cccc2
InChI:   InChI=1/C16H19NO3/c18-15(12-6-2-3-7-13(12)16(19)20)17-10-9-11-5-1-4-8-14(11)17/h1,4-5,8,12-13H,2-3,6-7,9-10H2,(H,19,20)/t12-,13+/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)=60.2343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.332 g/mol  logS: -2.75647  SlogP: 2.46667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205183  Sterimol/B1: 3.24521  Sterimol/B2: 3.48527  Sterimol/B3: 4.80761
  Sterimol/B4: 5.34311  Sterimol/L: 12.6215 
 
 Surface and Volume Properties
  Accessible surface: 478.876  Positive charged surface: 323.111  Negative charged surface: 155.765  Volume: 262.625
  Hydrophobic surface: 392.381  Hydrophilic surface: 86.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00107030
ASINEX-ZINC00280295