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ANALYTICONDISCOVERY-ZINC04235680

 MMsINC code: MMs00031509
Type: Neutral
Formula: C24H28N2O5
SMILES:   O1C2C(OCC2OC(=O)Nc2ccc(cc2)C(C)C)C(NC(=O)c2ccc(cc2)C)C1
InChI:   InChI=1/C24H28N2O5/c1-14(2)16-8-10-18(11-9-16)25-24(28)31-20-13-30-21-19(12-29-22(20)21)26-23(27)17-6-4-15(3)5-7-17/h4-11,14,19-22H,12-13H2,1-3H3,(H,25,28)(H,26,27)/t19-,20+,21+,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.25 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.497 g/mol  logS: -6.1655  SlogP: 3.63172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0205934  Sterimol/B1: 2.51721  Sterimol/B2: 3.25593  Sterimol/B3: 4.39624
  Sterimol/B4: 6.03824  Sterimol/L: 24.6432 
 
 Surface and Volume Properties
  Accessible surface: 753.339  Positive charged surface: 504.218  Negative charged surface: 249.121  Volume: 410.125
  Hydrophobic surface: 594.485  Hydrophilic surface: 158.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.