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


ENAMINE-ZINC04195101

 MMsINC code: MMs01532746
Type: Neutral
Formula: C21H16ClNO6
SMILES:   Clc1ccccc1-c1noc(C)c1C(OCC(=O)c1cc2OCCOc2cc1)=O
InChI:   InChI=1/C21H16ClNO6/c1-12-19(20(23-29-12)14-4-2-3-5-15(14)22)21(25)28-11-16(24)13-6-7-17-18(10-13)27-9-8-26-17/h2-7,10H,8-9,11H2,1H3

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)=112.192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.813 g/mol  logS: -6.20467  SlogP: 4.11432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0742534  Sterimol/B1: 2.18349  Sterimol/B2: 4.34941  Sterimol/B3: 4.49699
  Sterimol/B4: 10.3574  Sterimol/L: 17.4208 
 
 Surface and Volume Properties
  Accessible surface: 670.112  Positive charged surface: 358.336  Negative charged surface: 311.776  Volume: 358
  Hydrophobic surface: 565.506  Hydrophilic surface: 104.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.