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PUBCHEM-ZINC04199398

 MMsINC code: MMs03098460
Type: Neutral
Formula: C29H23NO5
SMILES:   O1C2(C3C(C1c1ccccc1)C(=O)N(C3=O)c1ccc(cc1)C(C)C)C(=O)c1c(ccc
c1)C2=O
InChI:   InChI=1/C29H23NO5/c1-16(2)17-12-14-19(15-13-17)30-27(33)22-23(28(30)34)29(35-24(22)18-8-4-3-5-9-18)25(31)20-10-6-7-11-21(20)26(29)32/h3-16,22-24H,1-2H3/t22-,23+,24+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.505 g/mol  logS: -7.64683  SlogP: 4.6006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0911478  Sterimol/B1: 2.42326  Sterimol/B2: 6.3867  Sterimol/B3: 6.94105
  Sterimol/B4: 7.99691  Sterimol/L: 16.2539 
 
 Surface and Volume Properties
  Accessible surface: 717.901  Positive charged surface: 383.675  Negative charged surface: 334.226  Volume: 431.75
  Hydrophobic surface: 567.717  Hydrophilic surface: 150.184
 
 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.