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PUBCHEM-ZINC02836250

 MMsINC code: MMs02934083
Type: Neutral
Formula: C26H26N2O5
SMILES:   O(CC(=O)Nc1ccc(cc1C)C(=O)Nc1ccccc1C(O)=O)c1ccc(cc1)C(C)C
InChI:   InChI=1/C26H26N2O5/c1-16(2)18-8-11-20(12-9-18)33-15-24(29)27-22-13-10-19(14-17(22)3)25(30)28-23-7-5-4-6-21(23)26(31)32/h4-14,16H,15H2,1-3H3,(H,27,29)(H,28,30)(H,31,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.503 g/mol  logS: -7.03591  SlogP: 5.08642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0126904  Sterimol/B1: 2.09932  Sterimol/B2: 2.81805  Sterimol/B3: 4.34338
  Sterimol/B4: 9.72241  Sterimol/L: 24.5372 
 
 Surface and Volume Properties
  Accessible surface: 767.941  Positive charged surface: 470.352  Negative charged surface: 297.588  Volume: 429
  Hydrophobic surface: 567.522  Hydrophilic surface: 200.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 1
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Ions/Tautomers related molecules


MMs02934084
PUBCHEM-ZINC02836250