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


AURORAFEINCHEMIE-ZINC03958040

 MMsINC code: MMs00459345
Type: Neutral
Formula: C16H12ClNO6
SMILES:   Clc1c2NC(=O)C(O)(c3ccc(O)cc3O)C(=O)c2ccc1OC
InChI:   InChI=1/C16H12ClNO6/c1-24-11-5-3-8-13(12(11)17)18-15(22)16(23,14(8)21)9-4-2-7(19)6-10(9)20/h2-6,19-20,23H,1H3,(H,18,22)/t16-/m0/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)=110.088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.726 g/mol  logS: -3.66685  SlogP: 2.0939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.230967  Sterimol/B1: 3.52735  Sterimol/B2: 4.12209  Sterimol/B3: 4.93011
  Sterimol/B4: 6.24524  Sterimol/L: 14.0163 
 
 Surface and Volume Properties
  Accessible surface: 520.734  Positive charged surface: 281.948  Negative charged surface: 238.786  Volume: 285.5
  Hydrophobic surface: 326.022  Hydrophilic surface: 194.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.