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ANALYTICONDISCOVERY-ZINC04235696

 MMsINC code: MMs00031514
Type: Neutral
Formula: C26H33N3O5
SMILES:   O1C2C(OCC2OC(=O)Nc2ccc(cc2)C(C)C)C(NC(=O)Nc2ccc(cc2)C(C)C)C1
InChI:   InChI=1/C26H33N3O5/c1-15(2)17-5-9-19(10-6-17)27-25(30)29-21-13-32-24-22(14-33-23(21)24)34-26(31)28-20-11-7-18(8-12-20)16(3)4/h5-12,15-16,21-24H,13-14H2,1-4H3,(H,28,31)(H2,27,29,30)/t21-,22+,23+,24+/m0/s1

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Potential Energy
Epot(MMFF94)=110.817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.566 g/mol  logS: -7.09312  SlogP: 4.8384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0195292  Sterimol/B1: 3.06427  Sterimol/B2: 3.21538  Sterimol/B3: 4.40387
  Sterimol/B4: 4.85062  Sterimol/L: 27.5771 
 
 Surface and Volume Properties
  Accessible surface: 820.719  Positive charged surface: 577.773  Negative charged surface: 242.946  Volume: 453
  Hydrophobic surface: 603.029  Hydrophilic surface: 217.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.