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


SIAL-ZINC00396955

 MMsINC code: MMs03912334
Type: Neutral
Formula: C15H12ClNO2
SMILES:   Clc1ccc(cc1)C1(OC)NC(=O)c2c1cccc2
InChI:   InChI=1/C15H12ClNO2/c1-19-15(10-6-8-11(16)9-7-10)13-5-3-2-4-12(13)14(18)17-15/h2-9H,1H3,(H,17,18)/t15-/m1/s1

Download   format file 
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)=54.2294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.719 g/mol  logS: -4.3542  SlogP: 3.2424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.311743  Sterimol/B1: 2.2292  Sterimol/B2: 2.44545  Sterimol/B3: 5.67909
  Sterimol/B4: 7.01101  Sterimol/L: 12.9576 
 
 Surface and Volume Properties
  Accessible surface: 468.826  Positive charged surface: 236.304  Negative charged surface: 232.522  Volume: 248.375
  Hydrophobic surface: 401.819  Hydrophilic surface: 67.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.