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PUBCHEM-ZINC06075018

 MMsINC code: MMs03527746
Type: Neutral
Formula: C28H32N2O5
SMILES:   O(C)c1cc(ccc1OC)C(=O)N(C(C(=O)NC(C)(C)C)c1ccc(OC)cc1)c1ccccc
1
InChI:   InChI=1/C28H32N2O5/c1-28(2,3)29-26(31)25(19-12-15-22(33-4)16-13-19)30(21-10-8-7-9-11-21)27(32)20-14-17-23(34-5)24(18-20)35-6/h7-18,25H,1-6H3,(H,29,31)/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=214.226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.573 g/mol  logS: -6.32212  SlogP: 5.1107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.377807  Sterimol/B1: 2.33518  Sterimol/B2: 5.59678  Sterimol/B3: 6.53156
  Sterimol/B4: 9.76699  Sterimol/L: 13.9861 
 
 Surface and Volume Properties
  Accessible surface: 763.291  Positive charged surface: 549.419  Negative charged surface: 213.872  Volume: 473
  Hydrophobic surface: 650.159  Hydrophilic surface: 113.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.