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


CHEMSTAR-ZINC04131693

 MMsINC code: MMs01108143
Type: Neutral
Formula: C26H15ClN2O7
SMILES:   Clc1ccccc1C1OC2(C3C1C(=O)N(C3=O)c1ccc([N+](=O)[O-])cc1)C(=O)
c1c(cccc1)C2=O
InChI:   InChI=1/C26H15ClN2O7/c27-18-8-4-3-7-17(18)21-19-20(26(36-21)22(30)15-5-1-2-6-16(15)23(26)31)25(33)28(24(19)32)13-9-11-14(12-10-13)29(34)35/h1-12,19-21H/t19-,20-,21-/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)=144.929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 502.866 g/mol  logS: -7.66699  SlogP: 4.0388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130654  Sterimol/B1: 2.33668  Sterimol/B2: 4.21427  Sterimol/B3: 6.07028
  Sterimol/B4: 8.83125  Sterimol/L: 17.5111 
 
 Surface and Volume Properties
  Accessible surface: 671.761  Positive charged surface: 285.095  Negative charged surface: 386.666  Volume: 411.625
  Hydrophobic surface: 495.971  Hydrophilic surface: 175.79
 
 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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.