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


CHEMBRIDGE-ZINC01064589

 MMsINC code: MMs00656646
Type: Neutral
Formula: C24H20ClNO3
SMILES:   Clc1ccc(cc1)C(=O)C(C)C1(O)c2c(N(Cc3ccccc3)C1=O)cccc2
InChI:   InChI=1/C24H20ClNO3/c1-16(22(27)18-11-13-19(25)14-12-18)24(29)20-9-5-6-10-21(20)26(23(24)28)15-17-7-3-2-4-8-17/h2-14,16,29H,15H2,1H3/t16-,24+/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)=119.654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.881 g/mol  logS: -6.08597  SlogP: 5.1713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112608  Sterimol/B1: 2.91281  Sterimol/B2: 4.39815  Sterimol/B3: 5.13602
  Sterimol/B4: 7.67734  Sterimol/L: 17.5145 
 
 Surface and Volume Properties
  Accessible surface: 642.997  Positive charged surface: 320.153  Negative charged surface: 322.844  Volume: 378.125
  Hydrophobic surface: 551.841  Hydrophilic surface: 91.156
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.