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


ASINEX-ZINC00894975

 MMsINC code: MMs00211046
Type: Neutral
Formula: C24H20ClNO3
SMILES:   Clc1ccc(cc1)CN1c2c(cccc2)C(O)(CC(=O)c2ccc(cc2)C)C1=O
InChI:   InChI=1/C24H20ClNO3/c1-16-6-10-18(11-7-16)22(27)14-24(29)20-4-2-3-5-21(20)26(23(24)28)15-17-8-12-19(25)13-9-17/h2-13,29H,14-15H2,1H3/t24-/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)=103.216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.881 g/mol  logS: -6.35812  SlogP: 5.23372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154069  Sterimol/B1: 3.11164  Sterimol/B2: 5.29214  Sterimol/B3: 6.61221
  Sterimol/B4: 6.67217  Sterimol/L: 15.4788 
 
 Surface and Volume Properties
  Accessible surface: 652.53  Positive charged surface: 333.845  Negative charged surface: 318.684  Volume: 381.875
  Hydrophobic surface: 577.79  Hydrophilic surface: 74.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.