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CHEMBRIDGE-ZINC00459136

 MMsINC code: MMs00622304
Type: Tautomer
Formula: C18H18ClNO4
SMILES:   Clc1ccc(N\C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)cc1
InChI:   InChI=1/C18H18ClNO4/c1-22-16-10-12(11-17(23-2)18(16)24-3)15(21)8-9-20-14-6-4-13(19)5-7-14/h4-11,20H,1-3H3/b9-8-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.798 g/mol  logS: -4.43859  SlogP: 4.1743  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0165606  Sterimol/B1: 2.33643  Sterimol/B2: 2.37412  Sterimol/B3: 3.49512
  Sterimol/B4: 9.51538  Sterimol/L: 19.4907 
 
 Surface and Volume Properties
  Accessible surface: 612.753  Positive charged surface: 386.895  Negative charged surface: 225.858  Volume: 320.625
  Hydrophobic surface: 560.245  Hydrophilic surface: 52.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00622303
CHEMBRIDGE-ZINC00459136