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ENAMINE-ZINC03244512

 MMsINC code: MMs01326784
Type: Neutral
Formula: C28H28N2O5
SMILES:   O(C(C(=O)Nc1cc(ccc1)C(=O)C)c1ccccc1)C(=O)C(NC(=O)c1ccccc1)C(
C)C
InChI:   InChI=1/C28H28N2O5/c1-18(2)24(30-26(32)21-13-8-5-9-14-21)28(34)35-25(20-11-6-4-7-12-20)27(33)29-23-16-10-15-22(17-23)19(3)31/h4-18,24-25H,1-3H3,(H,29,33)(H,30,32)/t24-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.541 g/mol  logS: -6.74653  SlogP: 4.6623  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0843412  Sterimol/B1: 2.53637  Sterimol/B2: 3.96152  Sterimol/B3: 5.50845
  Sterimol/B4: 10.0519  Sterimol/L: 21.302 
 
 Surface and Volume Properties
  Accessible surface: 801.979  Positive charged surface: 448.777  Negative charged surface: 353.202  Volume: 458.625
  Hydrophobic surface: 653.731  Hydrophilic surface: 148.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.