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ANALYTICONDISCOVERY-ZINC04236490

 MMsINC code: MMs00032349
Type: Ionized
Formula: C28H28N3O5+
SMILES:   O1C2C(OCC2OC(=O)Nc2ccc(Oc3ccccc3)cc2)C([NH2+]Cc2c3c([nH]c2)c
ccc3)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)/p+1/t24-,25+,26+,27+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.76 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.548 g/mol  logS: -5.82981  SlogP: 4.0735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0263398  Sterimol/B1: 2.594  Sterimol/B2: 3.30329  Sterimol/B3: 4.70007
  Sterimol/B4: 6.71906  Sterimol/L: 26.1369 
 
 Surface and Volume Properties
  Accessible surface: 826.356  Positive charged surface: 529.313  Negative charged surface: 293.056  Volume: 464.875
  Hydrophobic surface: 677.841  Hydrophilic surface: 148.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00032348
ANALYTICONDISCOVERY-ZINC04236490