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


NCID-ZINC01584269

 MMsINC code: MMs02240963
Type: Neutral
Formula: C20H18ClNO
SMILES:   Clc1ccc(cc1)-c1c(c2n(CCC2)c1CO)-c1ccccc1
InChI:   InChI=1/C20H18ClNO/c21-16-10-8-15(9-11-16)20-18(13-23)22-12-4-7-17(22)19(20)14-5-2-1-3-6-14/h1-3,5-6,8-11,23H,4,7,12-13H2

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)=69.1401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.823 g/mol  logS: -5.77166  SlogP: 5.44677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161466  Sterimol/B1: 2.39993  Sterimol/B2: 3.3708  Sterimol/B3: 3.72063
  Sterimol/B4: 9.99437  Sterimol/L: 14.4508 
 
 Surface and Volume Properties
  Accessible surface: 573.304  Positive charged surface: 349.295  Negative charged surface: 224.009  Volume: 315.875
  Hydrophobic surface: 507.039  Hydrophilic surface: 66.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.