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CHEMDIV-ZINC04056963

 MMsINC code: MMs00924335
Type: Neutral
Formula: C26H25N3O6
SMILES:   O1CCOc2c1cc(NC(=O)C1c3c(cc(OC)c(OC)c3)C(=O)N(C)C1c1cccnc1)cc
2
InChI:   InChI=1/C26H25N3O6/c1-29-24(15-5-4-8-27-14-15)23(17-12-20(32-2)21(33-3)13-18(17)26(29)31)25(30)28-16-6-7-19-22(11-16)35-10-9-34-19/h4-8,11-14,23-24H,9-10H2,1-3H3,(H,28,30)/t23-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.501 g/mol  logS: -4.34  SlogP: 3.5147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198257  Sterimol/B1: 2.20498  Sterimol/B2: 2.54093  Sterimol/B3: 7.08168
  Sterimol/B4: 9.59338  Sterimol/L: 18.0966 
 
 Surface and Volume Properties
  Accessible surface: 739.847  Positive charged surface: 565.73  Negative charged surface: 174.117  Volume: 434.125
  Hydrophobic surface: 642.946  Hydrophilic surface: 96.901
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.