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


FDA-ZINC03830577

 MMsINC code: MMs01726476
Type: Ionized
Formula: C16H18ClO2-
SMILES:   Clc1cc2c(cc1C1CCCCC1)CCC2C(=O)[O-]
InChI:   InChI=1/C16H19ClO2/c17-15-9-13-11(6-7-12(13)16(18)19)8-14(15)10-4-2-1-3-5-10/h8-10,12H,1-7H2,(H,18,19)/p-1/t12-/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)=49.734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.771 g/mol  logS: -5.61867  SlogP: 3.16737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0968953  Sterimol/B1: 3.50238  Sterimol/B2: 3.53947  Sterimol/B3: 3.79401
  Sterimol/B4: 6.04907  Sterimol/L: 14.2611 
 
 Surface and Volume Properties
  Accessible surface: 491.691  Positive charged surface: 297.819  Negative charged surface: 193.872  Volume: 266.875
  Hydrophobic surface: 411.646  Hydrophilic surface: 80.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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:  
   
Parent related molecule:


MMs01726475
FDA-ZINC03830577