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ANALYTICONDISCOVERY-ZINC04236490

 MMsINC code: MMs00032348
Type: Neutral
Formula: C28H27N3O5
SMILES:   O1C2C(OCC2OC(=O)Nc2ccc(Oc3ccccc3)cc2)C(NCc2c3c([nH]c2)cccc3)
C1
InChI:   InChI=1/C28H27N3O5/c32-28(31-19-10-12-21(13-11-19)35-20-6-2-1-3-7-20)36-25-17-34-26-24(16-33-27(25)26)30-15-18-14-29-23-9-5-4-8-22(18)23/h1-14,24-27,29-30H,15-17H2,(H,31,32)/t24-,25+,26+,27+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.54 g/mol  logS: -5.8542  SlogP: 5.0997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0195446  Sterimol/B1: 2.51293  Sterimol/B2: 3.30653  Sterimol/B3: 4.43054
  Sterimol/B4: 6.18448  Sterimol/L: 26.6486 
 
 Surface and Volume Properties
  Accessible surface: 816.27  Positive charged surface: 522.416  Negative charged surface: 288.72  Volume: 458
  Hydrophobic surface: 673.983  Hydrophilic surface: 142.287
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00032349
ANALYTICONDISCOVERY-ZINC04236490