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


CHEMSTAR-ZINC04131689

 MMsINC code: MMs01108141
Type: Neutral
Formula: C27H18ClNO5
SMILES:   Clc1ccccc1C1OC2(C3C1C(=O)N(C3=O)c1ccc(cc1)C)C(=O)c1c(cccc1)C
2=O
InChI:   InChI=1/C27H18ClNO5/c1-14-10-12-15(13-11-14)29-25(32)20-21(26(29)33)27(34-22(20)18-8-4-5-9-19(18)28)23(30)16-6-2-3-7-17(16)24(27)31/h2-13,20-22H,1H3/t20-,21+,22-/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)=135.014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.896 g/mol  logS: -7.35068  SlogP: 4.43902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121215  Sterimol/B1: 3.32657  Sterimol/B2: 3.61862  Sterimol/B3: 5.09124
  Sterimol/B4: 10.2832  Sterimol/L: 16.4819 
 
 Surface and Volume Properties
  Accessible surface: 669.93  Positive charged surface: 317.07  Negative charged surface: 352.86  Volume: 410.375
  Hydrophobic surface: 564.283  Hydrophilic surface: 105.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.