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


CHEMBRIDGE-ZINC02769960

 MMsINC code: MMs00716067
Type: Ionized
Formula: C16H22NO3-
SMILES:   O=C(NC(C)c1ccc(cc1)C(CC)C)CCC(=O)[O-]
InChI:   InChI=1/C16H23NO3/c1-4-11(2)13-5-7-14(8-6-13)12(3)17-15(18)9-10-16(19)20/h5-8,11-12H,4,9-10H2,1-3H3,(H,17,18)(H,19,20)/p-1/t11-,12+/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)=22.9569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.356 g/mol  logS: -3.89793  SlogP: 2.0029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0586713  Sterimol/B1: 3.23073  Sterimol/B2: 4.09904  Sterimol/B3: 4.54303
  Sterimol/B4: 4.98663  Sterimol/L: 18.3263 
 
 Surface and Volume Properties
  Accessible surface: 564.025  Positive charged surface: 357.602  Negative charged surface: 206.423  Volume: 287.375
  Hydrophobic surface: 371.865  Hydrophilic surface: 192.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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:  
   
Parent related molecule:


MMs00716066
CHEMBRIDGE-ZINC02769960