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CHEMBLOCK-ZINC04269542

 MMsINC code: MMs00546923
Type: Neutral
Formula: C26H21NO4
SMILES:   O1c2c(C3C(C(=O)Nc4ccc(cc4)C)(C3(C(=O)c3ccccc3)C)C1=O)cccc2
InChI:   InChI=1/C26H21NO4/c1-16-12-14-18(15-13-16)27-23(29)26-21(19-10-6-7-11-20(19)31-24(26)30)25(26,2)22(28)17-8-4-3-5-9-17/h3-15,21H,1-2H3,(H,27,29)/t21-,25-,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.457 g/mol  logS: -6.50894  SlogP: 4.52552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116011  Sterimol/B1: 3.78938  Sterimol/B2: 4.97289  Sterimol/B3: 6.35162
  Sterimol/B4: 6.8896  Sterimol/L: 16.1846 
 
 Surface and Volume Properties
  Accessible surface: 659.773  Positive charged surface: 357.877  Negative charged surface: 301.896  Volume: 388.625
  Hydrophobic surface: 592.073  Hydrophilic surface: 67.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.