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CHEMBLOCK-ZINC04524463

 MMsINC code: MMs00555024
Type: Neutral
Formula: C18H11Cl3N2O3
SMILES:   Clc1ccc(N2N=C(C)\C(=C\c3ccc(Cl)cc3Cl)\C2=O)cc1C(O)=O
InChI:   InChI=1/C18H11Cl3N2O3/c1-9-13(6-10-2-3-11(19)7-16(10)21)17(24)23(22-9)12-4-5-15(20)14(8-12)18(25)26/h2-8H,1H3,(H,25,26)/b13-6-

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Potential Energy
Epot(MMFF94)=109.552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.656 g/mol  logS: -6.6308  SlogP: 5.1511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028211  Sterimol/B1: 2.05066  Sterimol/B2: 2.83616  Sterimol/B3: 4.03843
  Sterimol/B4: 9.43048  Sterimol/L: 16.4446 
 
 Surface and Volume Properties
  Accessible surface: 604.269  Positive charged surface: 250.836  Negative charged surface: 353.433  Volume: 332.25
  Hydrophobic surface: 484.796  Hydrophilic surface: 119.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00555025
CHEMBLOCK-ZINC04524463