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


CHEMDIV-ZINC05235671

 MMsINC code: MMs00995500
Type: Neutral
Formula: C23H22ClNO3
SMILES:   Clc1cc(ccc1)CN1Cc2c(OC1)c(c1OC(=O)C3=C(CCCC3)c1c2)C
InChI:   InChI=1/C23H22ClNO3/c1-14-21-16(12-25(13-27-21)11-15-5-4-6-17(24)9-15)10-20-18-7-2-3-8-19(18)23(26)28-22(14)20/h4-6,9-10H,2-3,7-8,11-13H2,1H3

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)=85.0367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.886 g/mol  logS: -6.48558  SlogP: 5.77992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490391  Sterimol/B1: 1.969  Sterimol/B2: 3.57841  Sterimol/B3: 5.18156
  Sterimol/B4: 8.02785  Sterimol/L: 18.4041 
 
 Surface and Volume Properties
  Accessible surface: 639.669  Positive charged surface: 399.618  Negative charged surface: 240.051  Volume: 369.375
  Hydrophobic surface: 559.486  Hydrophilic surface: 80.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.