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PUBCHEM-ZINC06160377

 MMsINC code: MMs03571611
Type: Neutral
Formula: C28H27NO3
SMILES:   O=C1C(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/h3-14,16-17,25-26H,2,15,18-19H2,1H3/t25-,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.69 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.528 g/mol  logS: -6.46137  SlogP: 5.08154  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.111332  Sterimol/B1: 2.51233  Sterimol/B2: 3.06907  Sterimol/B3: 4.79598
  Sterimol/B4: 9.74084  Sterimol/L: 16.2977 
 
 Surface and Volume Properties
  Accessible surface: 634.992  Positive charged surface: 379.801  Negative charged surface: 255.191  Volume: 425.375
  Hydrophobic surface: 514.895  Hydrophilic surface: 120.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03571612
PUBCHEM-ZINC06160377


MMs03571613
PUBCHEM-ZINC06160377


MMs03571614
PUBCHEM-ZINC06160377