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


NCID-ZINC05883328

 MMsINC code: MMs02509454
Type: Neutral
Formula: C21H23Cl3N2O4
SMILES:   ClC(Cl)(Cl)C(OC(=O)N1C(c2[nH]c3c(c2CC1C(O)=O)cccc3)C=C(C)C)(
C)C
InChI:   InChI=1/C21H23Cl3N2O4/c1-11(2)9-15-17-13(12-7-5-6-8-14(12)25-17)10-16(18(27)28)26(15)19(29)30-20(3,4)21(22,23)24/h5-9,15-16,25H,10H2,1-4H3,(H,27,28)/t15-,16-/m1/s1

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)=127.251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.784 g/mol  logS: -6.34358  SlogP: 6.28727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12519  Sterimol/B1: 2.36637  Sterimol/B2: 2.98393  Sterimol/B3: 5.62143
  Sterimol/B4: 8.9374  Sterimol/L: 17.0662 
 
 Surface and Volume Properties
  Accessible surface: 644.715  Positive charged surface: 324.051  Negative charged surface: 315.386  Volume: 405.25
  Hydrophobic surface: 421.048  Hydrophilic surface: 223.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02509455
NCID-ZINC05883328