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PUBCHEM-ZINC06693093

 MMsINC code: MMs03840814
Type: Neutral
Formula: C26H27NO4
SMILES:   O(c1ccc(cc1)C(C)(C)c1ccccc1)c1ccc(NC(=O)CCCC(O)=O)cc1
InChI:   InChI=1/C26H27NO4/c1-26(2,19-7-4-3-5-8-19)20-11-15-22(16-12-20)31-23-17-13-21(14-18-23)27-24(28)9-6-10-25(29)30/h3-5,7-8,11-18H,6,9-10H2,1-2H3,(H,27,28)(H,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.505 g/mol  logS: -6.47795  SlogP: 5.9982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412499  Sterimol/B1: 2.37274  Sterimol/B2: 2.51926  Sterimol/B3: 5.78726
  Sterimol/B4: 7.21695  Sterimol/L: 23.4983 
 
 Surface and Volume Properties
  Accessible surface: 739.742  Positive charged surface: 457.745  Negative charged surface: 281.997  Volume: 414.375
  Hydrophobic surface: 568.031  Hydrophilic surface: 171.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03840815
PUBCHEM-ZINC06693093