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PUBCHEM-ZINC05734107

 MMsINC code: MMs03364659
Type: Neutral
Formula: C28H25ClN4O4
SMILES:   Clc1cc2nccc(N(NC(=O)/C(/NC(=O)c3ccccc3)=C\c3cc(OC)c(OC)cc3)C
)c2cc1
InChI:   InChI=1/C28H25ClN4O4/c1-33(24-13-14-30-22-17-20(29)10-11-21(22)24)32-28(35)23(31-27(34)19-7-5-4-6-8-19)15-18-9-12-25(36-2)26(16-18)37-3/h4-17H,1-3H3,(H,31,34)(H,32,35)/b23-15-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=209.669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 516.985 g/mol  logS: -7.06317  SlogP: 4.8439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0805962  Sterimol/B1: 2.04887  Sterimol/B2: 4.19686  Sterimol/B3: 6.45934
  Sterimol/B4: 9.32866  Sterimol/L: 19.2594 
 
 Surface and Volume Properties
  Accessible surface: 810.848  Positive charged surface: 505.928  Negative charged surface: 300.914  Volume: 479.125
  Hydrophobic surface: 728.156  Hydrophilic surface: 82.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.