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PUBCHEM-ZINC06077315

 MMsINC code: MMs03529961
Type: Tautomer
Formula: C29H34N2O4
SMILES:   O(C)c1ccc(cc1)C1CC(=O)C2C(=NC(=C)C(C(OC(C)C)=O)C2c2ccc(N(C)C
)cc2)C1
InChI:   InChI=1/C29H34N2O4/c1-17(2)35-29(33)26-18(3)30-24-15-21(19-9-13-23(34-6)14-10-19)16-25(32)28(24)27(26)20-7-11-22(12-8-20)31(4)5/h7-14,17,21,26-28H,3,15-16H2,1-2,4-6H3/t21-,26+,27-,28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.82 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.601 g/mol  logS: -4.93251  SlogP: 5.1438  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.11585  Sterimol/B1: 2.4458  Sterimol/B2: 6.44224  Sterimol/B3: 7.65613
  Sterimol/B4: 9.23431  Sterimol/L: 17.5726 
 
 Surface and Volume Properties
  Accessible surface: 786.774  Positive charged surface: 583.18  Negative charged surface: 203.595  Volume: 469.875
  Hydrophobic surface: 664.08  Hydrophilic surface: 122.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs03529959
PUBCHEM-ZINC06077315