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PUBCHEM-ZINC06195988

 MMsINC code: MMs03600069
Type: Tautomer
Formula: C26H32N2O6
SMILES:   O(CC)c1cc(ccc1O)C1N(CCCN(C)C)C(=O)C(=O)C1C(=O)c1cc(C)c(OC)cc
1
InChI:   InChI=1/C26H32N2O6/c1-6-34-21-15-17(8-10-19(21)29)23-22(24(30)18-9-11-20(33-5)16(2)14-18)25(31)26(32)28(23)13-7-12-27(3)4/h8-11,14-15,22-23,29H,6-7,12-13H2,1-5H3/t22-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.55 g/mol  logS: -4.08709  SlogP: 3.10662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170692  Sterimol/B1: 2.08362  Sterimol/B2: 5.17024  Sterimol/B3: 5.73592
  Sterimol/B4: 10.4094  Sterimol/L: 17.9517 
 
 Surface and Volume Properties
  Accessible surface: 748.926  Positive charged surface: 551.073  Negative charged surface: 197.853  Volume: 452.125
  Hydrophobic surface: 568.795  Hydrophilic surface: 180.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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: 1
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Parent related molecule:


MMs03600067
PUBCHEM-ZINC06195988