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


NCID-ZINC05665021

 MMsINC code: MMs02485558
Type: Neutral
Formula: C20H17ClN2O5
SMILES:   ClC1=NOC(C1)C(NC(OCC1c2c(-c3c1cccc3)cccc2)=O)C(O)=O
InChI:   InChI=1/C20H17ClN2O5/c21-17-9-16(28-23-17)18(19(24)25)22-20(26)27-10-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h1-8,15-16,18H,9-10H2,(H,22,26)(H,24,25)/t16-,18-/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)=88.8744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.818 g/mol  logS: -5.49938  SlogP: 3.3195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305336  Sterimol/B1: 2.79957  Sterimol/B2: 3.47212  Sterimol/B3: 3.90131
  Sterimol/B4: 7.91004  Sterimol/L: 19.3058 
 
 Surface and Volume Properties
  Accessible surface: 644.651  Positive charged surface: 313.915  Negative charged surface: 321.004  Volume: 348.375
  Hydrophobic surface: 401.244  Hydrophilic surface: 243.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02485559
NCID-ZINC05665021