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PUBCHEM-ZINC06160384

 MMsINC code: MMs03571636
Type: Tautomer
Formula: C28H27NO3
SMILES:   O=C1/C(=C(/O)\CCc2ccccc2)/C(N(Cc2ccccc2)C1=O)c1ccc(cc1)CC
InChI:   InChI=1/C28H27NO3/c1-2-20-13-16-23(17-14-20)26-25(24(30)18-15-21-9-5-3-6-10-21)27(31)28(32)29(26)19-22-11-7-4-8-12-22/h3-14,16-17,26,30H,2,15,18-19H2,1H3/b25-24-/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.528 g/mol  logS: -6.56303  SlogP: 5.70834  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.3604  Sterimol/B1: 2.39624  Sterimol/B2: 3.31855  Sterimol/B3: 7.60615
  Sterimol/B4: 10.5122  Sterimol/L: 15.7468 
 
 Surface and Volume Properties
  Accessible surface: 706.396  Positive charged surface: 402.078  Negative charged surface: 304.318  Volume: 428.75
  Hydrophobic surface: 565.077  Hydrophilic surface: 141.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1
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Parent related molecule:


MMs03571633
PUBCHEM-ZINC06160384