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CHEMDIV-ZINC01946149

 MMsINC code: MMs00869617
Type: Neutral
Formula: C28H17Cl3N2O6
SMILES:   Clc1ccccc1-c1noc(C)c1C(Oc1ccc(OC(=O)c2c(noc2C)-c2ccccc2Cl)cc
1Cl)=O
InChI:   InChI=1/C28H17Cl3N2O6/c1-14-23(25(32-38-14)17-7-3-5-9-19(17)29)27(34)36-16-11-12-22(21(31)13-16)37-28(35)24-15(2)39-33-26(24)18-8-4-6-10-20(18)30/h3-13H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 583.811 g/mol  logS: -10.5257  SlogP: 8.01204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0400975  Sterimol/B1: 2.49172  Sterimol/B2: 3.73325  Sterimol/B3: 4.76628
  Sterimol/B4: 10.2045  Sterimol/L: 17.915 
 
 Surface and Volume Properties
  Accessible surface: 814.252  Positive charged surface: 314.011  Negative charged surface: 500.242  Volume: 485.375
  Hydrophobic surface: 722.532  Hydrophilic surface: 91.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.