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PUBCHEM-ZINC04199381

 MMsINC code: MMs03098452
Type: Neutral
Formula: C28H21NO5
SMILES:   O1C2(C3C(C1c1ccccc1)C(=O)N(C3=O)c1cc(cc(c1)C)C)C(=O)c1c(cccc
1)C2=O
InChI:   InChI=1/C28H21NO5/c1-15-12-16(2)14-18(13-15)29-26(32)21-22(27(29)33)28(34-23(21)17-8-4-3-5-9-17)24(30)19-10-6-7-11-20(19)25(28)31/h3-14,21-23H,1-2H3/t21-,22-,23+/m0/s1

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Potential Energy
Epot(MMFF94)=112.746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.478 g/mol  logS: -7.09031  SlogP: 4.09404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191206  Sterimol/B1: 2.40409  Sterimol/B2: 5.38443  Sterimol/B3: 7.00335
  Sterimol/B4: 9.56512  Sterimol/L: 15.7822 
 
 Surface and Volume Properties
  Accessible surface: 695.435  Positive charged surface: 376.455  Negative charged surface: 318.981  Volume: 416.375
  Hydrophobic surface: 592.936  Hydrophilic surface: 102.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.